3-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 358109
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H23ClN2O3/c1-13-11-14(2)23(3)20(26)18(13)21(27)24-10-4-5-16(12-24)19(25)15-6-8-17(22)9-7-15/h6-9,11,16H,4-5,10,12H2,1-3H3
• InChIKey: XSCXXJRBXZJQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[3-(4-chlorobenzoyl)piperidin-1-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.346952
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5009255
• LogD (pH = 7.4): 2.5009263
• Log P: 2.5009265
• 摩尔折射率: 107.5828 cm^3
• 极化性: 40.364708 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.3
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 3