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

• ChemBase编号: 589033
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: N1(C(=O)C2CCCC2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCCC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN2O2/c25-21-9-3-7-19(15-21)17-10-12-22(13-11-17)26-23(28)20-8-4-14-27(16-20)24(29)18-5-1-2-6-18/h3,7,9-13,15,18,20H,1-2,4-6,8,14,16H2,(H,26,28)
• InChIKey: SVCMJPBAHRVYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(3'-fluoro-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918217
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5392437
• LogD (pH = 7.4): 4.5392447
• Log P: 4.5392447
• 摩尔折射率: 112.7183 cm^3
• 极化性: 43.96643 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4