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

• ChemBase编号: 648580
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H24FN3O/c24-21-9-2-1-6-18(21)11-10-17-5-4-14-27(16-17)23(28)20-8-3-7-19(15-20)22-25-12-13-26-22/h1-3,6-9,12-13,15,17H,4-5,10-11,14,16H2,(H,25,26)
• InChIKey: ZPCLDUOHOVVCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]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): 3.8942068
• LogD (pH = 7.4): 4.530017
• Log P: 4.558521
• 摩尔折射率: 119.1132 cm^3
• 极化性: 41.56858 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: 3.9
• LOG S: -5.28
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5