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编号: 380273
• 分子式: C29H33ClN4O3
• 平均质量: 521.05032
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 10.169236
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7705075
• LogD (pH = 7.4): 2.4626946
• Log P: 2.772068
• 摩尔折射率: 149.9112 cm^3
• 极化性: 56.04152 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.03
• LOG S: -7.88
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 6