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

• ChemBase编号: 346521
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)cn(c(=O)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C22H28ClN3O2/c1-24-16-19(7-10-21(24)27)22(28)25(2)14-18-4-3-12-26(15-18)13-11-17-5-8-20(23)9-6-17/h5-10,16,18H,3-4,11-15H2,1-2H3
• InChIKey: UQNGOSYQHYUMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-6-oxopyridine-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.80063874
• LogD (pH = 7.4): 0.72515535
• Log P: 2.462144
• 摩尔折射率: 114.8995 cm^3
• 极化性: 43.579422 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.88
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6