N-(2,6-dimethylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 861574
• 分子式: C27H28N2O2
• 平均质量: 412.52342
• 单一同位素质量: 412.21507815
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Nc1c(C)cccc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N2O2/c1-19-8-6-9-20(2)25(19)28-27(31)29-17-7-12-24(18-29)26(30)23-15-13-22(14-16-23)21-10-4-3-5-11-21/h3-6,8-11,13-16,24H,7,12,17-18H2,1-2H3,(H,28,31)
• InChIKey: LHUPXNWSVOHVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• 别名: 3-(4-biphenylylcarbonyl)-N-(2,6-dimethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.798911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.982088
• LogD (pH = 7.4): 5.982088
• Log P: 5.982088
• 摩尔折射率: 126.6547 cm^3
• 极化性: 49.006184 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.97
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4