N-phenyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 689968
• 分子式: C25H24N2O2
• 平均质量: 384.47026
• 单一同位素质量: 384.18377802
• SMILES: C(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)Nc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Nc1ccccc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H24N2O2/c28-24(21-15-13-20(14-16-21)19-8-3-1-4-9-19)22-10-7-17-27(18-22)25(29)26-23-11-5-2-6-12-23/h1-6,8-9,11-16,22H,7,10,17-18H2,(H,26,29)
• InChIKey: YXMDTLFPJIFNHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4199705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9552455
• LogD (pH = 7.4): 4.955245
• Log P: 4.9552455
• 摩尔折射率: 116.5723 cm^3
• 极化性: 45.472645 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: 4.88
• LOG S: -6.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4