1-[3-(aminomethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase ID: 48443
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: c1(N2CCC(CC2)O)c(CN)cccn1
• Canonical SMILES: NCc1cccnc1N1CCC(CC1)O
• InChI: InChI=1S/C11H17N3O/c12-8-9-2-1-5-13-11(9)14-6-3-10(15)4-7-14/h1-2,5,10,15H,3-4,6-8,12H2
• InChIKey: JEHJKUNJRZEDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[3-(aminomethyl)pyridin-2-yl]piperidin-4-ol
• Synonyms: 1-[3-(Aminomethyl)-2-pyridinyl]-4-piperidinol

Database IDs

• MDL Number: MFCD09737100
• PubChem SID: 162053206
• PubChem CID: 16790315

CALCULATED PROPERTIES

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.962036
• LogD (pH = 7.4): -1.4458423
• Log P: -0.09809719
• Molar Refractivity: 60.8409 cm^3
• Polarizability: 23.029638 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false