(3S)-N-(pyridin-4-ylmethyl)piperidin-3-amine trihydrochloride

• ChemBase ID: 90820
• Molecular Formular: C11H20Cl3N3
• Molecular Mass: 300.6556
• Monoisotopic Mass: 299.0722807
• SMILES: N1C[C@@H](NCc2ccncc2)CCC1.Cl.Cl.Cl
• Canonical SMILES: C1CC[C@@H](CN1)NCc1ccncc1.Cl.Cl.Cl
• InChI: InChI=1S/C11H17N3.3ClH/c1-2-11(9-13-5-1)14-8-10-3-6-12-7-4-10;;;/h3-4,6-7,11,13-14H,1-2,5,8-9H2;3*1H/t11-;;;/m0.../s1
• InChIKey: YUQSOQJXHXROQO-XVSRHIFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-(pyridin-4-ylmethyl)piperidin-3-amine trihydrochloride
• IUPAC Traditional name: (3S)-N-(pyridin-4-ylmethyl)piperidin-3-amine trihydrochloride
• Synonyms: 4-({[(3S)-Piperidin-3-yl]amino}methyl)pyridine trihydrochloride; (3S)-3-{[(Pyridin-4-yl)methyl]amino}piperidine trihydrochloride; (3S)-N-[(Pyridin-4-yl)methyl]piperidin-3-amine trihydrochloride

Database IDs

• PubChem SID: 162104823
• PubChem CID: 53256918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7050147
• LogD (pH = 7.4): -1.7657522
• Log P: 0.41508335
• Molar Refractivity: 57.0847 cm^3
• Polarizability: 22.816921 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon