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

• ChemBase编号: 431580
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H30N2O3/c1-31-23-14-12-21(13-15-23)25-10-3-4-11-26(25)28-27(30)22-8-6-16-29(19-22)18-20-7-5-9-24(17-20)32-2/h3-5,7,9-15,17,22H,6,8,16,18-19H2,1-2H3,(H,28,30)
• InChIKey: SIXFFCZHJUWMHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8251945
• LogD (pH = 7.4): 3.5019948
• Log P: 4.9098454
• 摩尔折射率: 129.1685 cm^3
• 极化性: 50.83602 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.76
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5