6-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 668463
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(CC1)CO)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H26N4O3/c28-15-16-7-9-27(10-8-16)14-19-5-6-20(23(30)26-19)22(29)25-13-17-11-18-3-1-2-4-21(18)24-12-17/h1-6,11-12,16,28H,7-10,13-15H2,(H,25,29)(H,26,30)
• InChIKey: JYQCMOXGWYGQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: 6-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170702
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6123104
• LogD (pH = 7.4): 0.09757885
• Log P: 0.54553586
• Molar Refractivity: 117.0043 cm^3
• Polarizability: 45.343884 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.16
• LOG S: -3.34
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6