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

• ChemBase编号: 658349
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(CC1)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H22ClN3O2/c1-22-10-2-3-17(19(22)25)18(24)21-16-8-11-23(12-9-16)13-14-4-6-15(20)7-5-14/h2-7,10,16H,8-9,11-13H2,1H3,(H,21,24)
• InChIKey: ARLVLOBSVNKWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)piperidin-4-yl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.822988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5606605
• LogD (pH = 7.4): 1.1383485
• Log P: 1.5998384
• 摩尔折射率: 100.6037 cm^3
• 极化性: 38.137047 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.86
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4