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

• ChemBase编号: 577210
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(CC(C)(C)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C24H32N2O2/c1-24(2,3)17-26-13-11-18(12-14-26)23(27)25-21-9-5-7-19(15-21)20-8-6-10-22(16-20)28-4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,25,27)
• InChIKey: HTQUTGAYJCPVRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.401023
• LogD (pH = 7.4): 2.605842
• Log P: 4.80944
• 摩尔折射率: 116.389 cm^3
• 极化性: 46.108482 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: 4.74
• LOG S: -4.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5