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

• ChemBase编号: 449537
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: N1(C(=O)CCC(=O)C)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN2O3/c1-16(27)7-12-22(28)26-13-3-5-19(15-26)23(29)25-21-10-8-17(9-11-21)18-4-2-6-20(24)14-18/h2,4,6,8-11,14,19H,3,5,7,12-13,15H2,1H3,(H,25,29)
• InChIKey: UNPUCITZHRDKEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0247993
• LogD (pH = 7.4): 3.0247993
• Log P: 3.0247993
• 摩尔折射率: 110.5615 cm^3
• 极化性: 42.92576 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 3.59
• LOG S: -5.24
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6