N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoline-3-carboxamide

• ChemBase ID: 465744
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(c2c(CNC(=O)c3cc4c(nc3)cccc4)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-18-7-4-10-25(14-18)20-16(6-3-9-22-20)12-24-21(27)17-11-15-5-1-2-8-19(15)23-13-17/h1-3,5-6,8-9,11,13,18,26H,4,7,10,12,14H2,(H,24,27)
• InChIKey: OVHQAXQULNJJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoline-3-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoline-3-carboxamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5088128
• LogD (pH = 7.4): 2.166946
• Log P: 2.1899815
• Molar Refractivity: 104.6557 cm^3
• Polarizability: 40.551247 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -2.98
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4