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

• ChemBase编号: 541859
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)[nH]c(=O)ccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cccc(=O)[nH]1)C
• InChI: InChI=1S/C21H26ClN3O2/c1-24(21(27)19-5-2-6-20(26)23-19)14-17-4-3-12-25(15-17)13-11-16-7-9-18(22)10-8-16/h2,5-10,17H,3-4,11-15H2,1H3,(H,23,26)
• InChIKey: BRJZMYSAIBMVGL-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-methyl-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.705942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8287156
• LogD (pH = 7.4): 0.69852525
• Log P: 1.973012
• 摩尔折射率: 111.3089 cm^3
• 极化性: 41.739483 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.7
• LOG S: -3.48
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6