3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 845694
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(c(nccc1)N)CN1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C14H22N4O/c15-13(19)6-5-11-3-2-8-18(9-11)10-12-4-1-7-17-14(12)16/h1,4,7,11H,2-3,5-6,8-10H2,(H2,15,19)(H2,16,17)
• InChIKey: OYKMTQKMYVHMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: 3-{1-[(2-amino-3-pyridinyl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3706613
• LogD (pH = 7.4): -0.5629679
• Log P: 0.43979365
• Molar Refractivity: 76.7609 cm^3
• Polarizability: 29.145493 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.17
• LOG S: -2.28
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 5