6-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 380273
• Molecular Formular: C29H33ClN4O3
• Molecular Mass: 521.05032
• Monoisotopic Mass: 520.22411862
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(CC1)(c1ccc(cc1)Cl)O)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C29H33ClN4O3/c1-33-14-2-3-21-17-20(4-11-26(21)33)18-31-27(35)25-10-9-24(32-28(25)36)19-34-15-12-29(37,13-16-34)22-5-7-23(30)8-6-22/h4-11,17,37H,2-3,12-16,18-19H2,1H3,(H,31,35)(H,32,36)
• InChIKey: OEAXPBHEQKGBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]methyl}-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.169236
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7705075
• LogD (pH = 7.4): 2.4626946
• Log P: 2.772068
• Molar Refractivity: 149.9112 cm^3
• Polarizability: 56.04152 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.03
• LOG S: -7.88
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 6