1-(3-hydroxy-2,2-dimethylpropyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 443874
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(C1CN(CC(CO)(C)C)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: OCC(CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C)(C)C
• InChI: InChI=1S/C24H32N2O2/c1-18-7-4-8-19(13-18)20-9-5-11-22(14-20)25-23(28)21-10-6-12-26(15-21)16-24(2,3)17-27/h4-5,7-9,11,13-14,21,27H,6,10,12,15-17H2,1-3H3,(H,25,28)
• InChIKey: FDHSHERQIDXRHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0163488
• LogD (pH = 7.4): 2.4169774
• Log P: 4.355669
• 摩尔折射率: 116.5877 cm^3
• 极化性: 45.96848 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 4.8
• LOG S: -4.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6