1-(2,2-dimethylpropyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 772391
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC(C)(C)C)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C24H32N2O2/c1-24(2,3)17-26-14-12-18(13-15-26)23(27)25-22-11-6-5-10-21(22)19-8-7-9-20(16-19)28-4/h5-11,16,18H,12-15,17H2,1-4H3,(H,25,27)
• InChIKey: ACHPHDTZJDCHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2,2-dimethylpropyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2,2-dimethylpropyl)-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4026198
• LogD (pH = 7.4): 2.613608
• Log P: 4.80944
• 摩尔折射率: 116.389 cm^3
• 极化性: 46.110924 Å^3
• 极化表面积: 41.57 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: 3.71
• LOG S: -4.49
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5