1-[(2-hydroxyphenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 670934
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2c(O)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C26H28N2O3/c1-31-22-14-12-19(13-15-22)23-9-3-4-10-24(23)27-26(30)21-8-6-16-28(18-21)17-20-7-2-5-11-25(20)29/h2-5,7,9-15,21,29H,6,8,16-18H2,1H3,(H,27,30)
• InChIKey: QFWYOOAZRFCTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.310765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4117298
• LogD (pH = 7.4): 2.7402086
• Log P: 3.5797114
• 摩尔折射率: 124.6862 cm^3
• 极化性: 48.915855 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5