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

• ChemBase编号: 598476
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C28H32N2O3/c1-19-15-21(16-20(2)27(19)31)18-30-13-11-22(12-14-30)28(32)29-26-10-5-4-9-25(26)23-7-6-8-24(17-23)33-3/h4-10,15-17,22,31H,11-14,18H2,1-3H3,(H,29,32)
• InChIKey: NXAOJUNBYQDJNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.224972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5910215
• LogD (pH = 7.4): 4.28752
• Log P: 5.4217167
• 摩尔折射率: 134.9226 cm^3
• 极化性: 52.452896 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -5.6
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5