1-cyclobutanecarbonyl-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 655001
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)C2CCC2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCC1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O2/c1-17-6-2-9-19(14-17)20-10-4-12-22(15-20)25-23(27)21-11-5-13-26(16-21)24(28)18-7-3-8-18/h2,4,6,9-10,12,14-15,18,21H,3,5,7-8,11,13,16H2,1H3,(H,25,27)
• InChIKey: WCWJMZITBWQCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.465395
• LogD (pH = 7.4): 4.4653955
• Log P: 4.4653955
• 摩尔折射率: 112.9421 cm^3
• 极化性: 44.274105 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: 4.29
• LOG S: -5.93
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4