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

• ChemBase编号: 318543
• 分子式: C36H40N4O3
• 平均质量: 576.7278
• 单一同位素质量: 576.31004116
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C36H40N4O3/c1-39-20-8-9-27-23-26(14-17-33(27)39)24-37-34(41)32-16-15-31(38-35(32)42)25-40-21-18-30(19-22-40)36(43,28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-7,10-17,23,30,43H,8-9,18-22,24-25H2,1H3,(H,37,41)(H,38,42)
• InChIKey: DRLKGIJBCQVYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(hydroxydiphenylmethyl)piperidin-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-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-({4-[hydroxy(diphenyl)methyl]-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: 10.16945
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1710308
• LogD (pH = 7.4): 3.9079835
• Log P: 4.2741446
• 摩尔折射率: 174.4082 cm^3
• 极化性: 65.62177 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.17
• LOG S: -8.83
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 8