5-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 509127
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cc(Cl)c[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C21H26ClN3O2/c1-24-10-7-17(8-11-24)15-25(12-9-16-5-3-2-4-6-16)21(27)19-13-18(22)14-23-20(19)26/h2-6,13-14,17H,7-12,15H2,1H3,(H,23,26)
• InChIKey: NAFHECXRTOLLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.419782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91787577
• LogD (pH = 7.4): 0.69583344
• Log P: 1.8134341
• 摩尔折射率: 110.0881 cm^3
• 极化性: 41.78613 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: 1.58
• LOG S: -3.38
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6