N-[3-(4-fluorophenyl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 444104
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CN1CCCC1=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O3/c25-20-10-8-17(9-11-20)18-4-1-6-21(14-18)26-24(31)19-5-2-12-27(15-19)23(30)16-28-13-3-7-22(28)29/h1,4,6,8-11,14,19H,2-3,5,7,12-13,15-16H2,(H,26,31)
• InChIKey: NSPJREYATVUENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2157068
• LogD (pH = 7.4): 2.2157068
• Log P: 2.2157068
• 摩尔折射率: 116.7126 cm^3
• 极化性: 45.179054 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.37
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5