1-[3-(1H-imidazol-2-yl)benzoyl]-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 632824
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H27N3O/c1-18-6-2-3-8-20(18)12-11-19-7-5-15-27(17-19)24(28)22-10-4-9-21(16-22)23-25-13-14-26-23/h2-4,6,8-10,13-14,16,19H,5,7,11-12,15,17H2,1H3,(H,25,26)
• InChIKey: RUFLTTSCOSHUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.624125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2649264
• LogD (pH = 7.4): 4.9007363
• Log P: 4.92924
• 摩尔折射率: 123.938 cm^3
• 极化性: 43.71509 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5