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

• ChemBase编号: 430165
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N1(C(=O)CC(C)(C)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CC(C)(C)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O2/c1-24(2,3)15-22(28)27-13-5-7-19(16-27)23(29)26-21-8-4-6-18(14-21)17-9-11-20(25)12-10-17/h4,6,8-12,14,19H,5,7,13,15-16H2,1-3H3,(H,26,29)
• InChIKey: LFKCVARIWBOARU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6024814
• LogD (pH = 7.4): 4.602482
• Log P: 4.602482
• 摩尔折射率: 114.3687 cm^3
• 极化性: 44.696278 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5