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

• ChemBase编号: 565373
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13-9-18(24)17(10-21-13)19(25)22-16-3-2-8-23(12-16)11-14-4-6-15(20)7-5-14/h4-7,9-10,16H,2-3,8,11-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: VFRZSGURFGHJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.129851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1963735
• LogD (pH = 7.4): 2.2337058
• Log P: 2.2925277
• 摩尔折射率: 100.8764 cm^3
• 极化性: 38.137047 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.14
• LOG S: -2.8
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4