(3S)-N-(pyridin-2-ylmethyl)piperidin-3-amine trihydrochloride

• ChemBase ID: 90818
• Molecular Formular: C11H20Cl3N3
• Molecular Mass: 300.6556
• Monoisotopic Mass: 299.0722807
• SMILES: N1C[C@@H](NCc2ncccc2)CCC1.Cl.Cl.Cl
• Canonical SMILES: C1CC[C@@H](CN1)NCc1ccccn1.Cl.Cl.Cl
• InChI: InChI=1S/C11H17N3.3ClH/c1-2-7-13-11(4-1)9-14-10-5-3-6-12-8-10;;;/h1-2,4,7,10,12,14H,3,5-6,8-9H2;3*1H/t10-;;;/m0.../s1
• InChIKey: VDRJBPACIMTLEE-KAFJHEIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-(pyridin-2-ylmethyl)piperidin-3-amine trihydrochloride
• IUPAC Traditional name: (3S)-N-(pyridin-2-ylmethyl)piperidin-3-amine trihydrochloride
• Synonyms: (3S)-N-[(Pyridin-2-yl)methyl]piperidin-3-amine trihydrochloride; 2-({[(3S)-Piperidin-3-yl]amino}methyl)pyridine trihydrochloride; (3S)-3-{[(Pyridin-2-yl)methyl]amino}piperidine trihydrochloride

Database IDs

• PubChem SID: 162104867
• PubChem CID: 53256916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0257895
• LogD (pH = 7.4): -1.5894911
• Log P: 0.49655524
• Molar Refractivity: 56.5625 cm^3
• Polarizability: 22.818045 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