3-(4-chloro-2-methylbenzoyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine

• ChemBase编号: 398058
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C23H22ClN3O2/c1-15-12-19(24)7-8-20(15)21(28)18-6-3-11-27(14-18)23(29)17-5-2-4-16(13-17)22-25-9-10-26-22/h2,4-5,7-10,12-13,18H,3,6,11,14H2,1H3,(H,25,26)
• InChIKey: PZBJKMZEKOHLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• 别名: (4-chloro-2-methylphenyl){1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 12.624058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6139483
• LogD (pH = 7.4): 4.2497582
• Log P: 4.2782617
• 摩尔折射率: 124.8772 cm^3
• 极化性: 43.836205 Å^3
• 极化表面积: 66.06 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: 4.26
• LOG S: -6.33
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4