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

• ChemBase编号: 396332
• 分子式: C26H27ClN2O2
• 平均质量: 434.95778
• 单一同位素质量: 434.17610579
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H27ClN2O2/c1-31-23-9-5-7-21(17-23)24-10-2-3-11-25(24)28-26(30)20-12-14-29(15-13-20)18-19-6-4-8-22(27)16-19/h2-11,16-17,20H,12-15,18H2,1H3,(H,28,30)
• InChIKey: PALAMWFSLKAEEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0582638
• LogD (pH = 7.4): 4.821264
• Log P: 5.515654
• 摩尔折射率: 127.6641 cm^3
• 极化性: 50.162697 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: 4.53
• LOG S: -5.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5