N-[3-(4-fluorophenyl)phenyl]-1-[2-(1H-imidazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 857744
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: C(=O)(C1CN(CCc2ncc[nH]2)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCc1ncc[nH]1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c24-20-8-6-17(7-9-20)18-3-1-5-21(15-18)27-23(29)19-4-2-13-28(16-19)14-10-22-25-11-12-26-22/h1,3,5-9,11-12,15,19H,2,4,10,13-14,16H2,(H,25,26)(H,27,29)
• InChIKey: PKFOHCZYRXSQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(1H-imidazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(1H-imidazol-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-(4'-fluorobiphenyl-3-yl)-1-[2-(1H-imidazol-2-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.427214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.035124205
• LogD (pH = 7.4): 2.0140371
• Log P: 3.5595992
• 摩尔折射率: 113.4397 cm^3
• 极化性: 43.98082 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6