5-chloro-N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 378359
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1c[nH]c(=O)c(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H24ClN3O2/c1-23-10-8-17(9-11-23)24(12-7-15-5-3-2-4-6-15)20(26)16-13-18(21)19(25)22-14-16/h2-6,13-14,17H,7-12H2,1H3,(H,22,25)
• InChIKey: CEJKBTYEDSKGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(1-methyl-4-piperidinyl)-6-oxo-N-(2-phenylethyl)-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.312515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0742167
• LogD (pH = 7.4): 0.67352843
• Log P: 1.5115746
• 摩尔折射率: 105.2701 cm^3
• 极化性: 39.953957 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.04
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5