N-[3-(4-fluorophenyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 375837
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: C(=O)(N1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N1CCCC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O2/c24-20-10-8-17(9-11-20)18-5-3-7-21(15-18)25-22(28)19-6-4-14-27(16-19)23(29)26-12-1-2-13-26/h3,5,7-11,15,19H,1-2,4,6,12-14,16H2,(H,25,28)
• InChIKey: ZIJXENVGCVBYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluorobiphenyl-3-yl)-1-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8350525
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.389915
• LogD (pH = 7.4): 3.389915
• Log P: 3.3899152
• 摩尔折射率: 112.1282 cm^3
• 极化性: 43.257805 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3