1-[(2,5-dimethylphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 536252
• 分子式: C28H32N2O2
• 平均质量: 428.56588
• 单一同位素质量: 428.24637827
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C28H32N2O2/c1-20-11-12-21(2)24(17-20)19-30-15-13-22(14-16-30)28(31)29-27-10-5-4-9-26(27)23-7-6-8-25(18-23)32-3/h4-12,17-18,22H,13-16,19H2,1-3H3,(H,29,31)
• InChIKey: AZKVFGRZFNPFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2,5-dimethylbenzyl)-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6407027
• LogD (pH = 7.4): 4.1167374
• Log P: 5.938452
• 摩尔折射率: 132.9417 cm^3
• 极化性: 51.890186 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5