1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 345239
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: c1(CN2CC(C(=O)Nc3c(c4ccc(cc4)OC)cccc3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C27H30N2O4/c1-32-21-14-12-19(13-15-21)22-8-3-4-9-24(22)28-27(31)20-7-6-16-29(17-20)18-23-25(30)10-5-11-26(23)33-2/h3-5,8-15,20,30H,6-7,16-18H2,1-2H3,(H,28,31)
• InChIKey: MEUGRFIGRQJCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-hydroxy-6-methoxybenzyl)-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.244492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3965083
• LogD (pH = 7.4): 2.9347868
• Log P: 3.676861
• 摩尔折射率: 131.1494 cm^3
• 极化性: 51.409534 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 4.0
• LOG S: -4.55
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5