2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 640681
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H25ClN2O2/c1-13-9-17(22)6-7-18(13)21(26)16-5-4-8-24(11-16)12-19-15(3)20(25)14(2)10-23-19/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3,(H,23,25)
• InChIKey: ASWXCLGEHUJKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.399293
• LogD (pH = 7.4): 3.8443458
• Log P: 4.029485
• 摩尔折射率: 107.3112 cm^3
• 极化性: 40.58759 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.97
• LOG S: -4.3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4