1,1'-METHYLENEDIPIPERIDINE
General Information
| Mainterm | 1,1'-METHYLENEDIPIPERIDINE |
| CAS Reg.No.(or other ID) | 880-09-1 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 70151 |
| IUPAC Name | 1-(piperidin-1-ylmethyl)piperidine |
| InChI | InChI=1S/C11H22N2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-11H2 |
| InChI Key | LRKYLKBLUJXTFL-UHFFFAOYSA-N |
| Canonical SMILES | C1CCN(CC1)CN2CCCCC2 |
| Molecular Formula | C11H22N2 |
| Wikipedia | dipiperidinomethane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.311 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 119.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z A A A A A A A A A A A A A A A A A A A A A A A A A A A s W A A A A A A A A A A A A A A A H A A A A A A A C A D B A A Q B A A M A A A A A A A A A A A A A A A A A A A A A A A A I A A C A A A I A g A A E A A A I A A K A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 6.5 |
| Monoisotopic Mass | 182.178 |
| Exact Mass | 182.178 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9675 |
| Human Intestinal Absorption | HIA+ | 0.7543 |
| Caco-2 Permeability | Caco2+ | 0.6393 |
| P-glycoprotein Substrate | Substrate | 0.5550 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6675 |
| Non-inhibitor | 0.7933 | |
| Renal Organic Cation Transporter | Inhibitor | 0.8057 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7081 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8827 |
| CYP450 2D6 Substrate | Substrate | 0.6472 |
| CYP450 3A4 Substrate | Non-substrate | 0.7662 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5347 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9359 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9358 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8583 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9138 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5506 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.6927 |
| Non-inhibitor | 0.5637 | |
| AMES Toxicity | Non AMES toxic | 0.5710 |
| Carcinogens | Non-carcinogens | 0.9421 |
| Fish Toxicity | Low FHMT | 0.8859 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8250 |
| Honey Bee Toxicity | Low HBT | 0.7747 |
| Biodegradation | Not ready biodegradable | 0.7358 |
| Acute Oral Toxicity | III | 0.6052 |
| Carcinogenicity (Three-class) | Non-required | 0.5856 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6906 | LogS |
| Caco-2 Permeability | 1.2140 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7121 | LD50, mol/kg |
| Fish Toxicity | 3.4283 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3591 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Piperidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Piperidine - Azacycle - Aminal - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
From ClassyFire