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

• ChemBase编号: 859770
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C27H30N2O3/c1-19-4-3-5-23(16-19)21-7-9-24(10-8-21)28-27(31)22-12-14-29(15-13-22)18-20-6-11-25(30)26(17-20)32-2/h3-11,16-17,22,30H,12-15,18H2,1-2H3,(H,28,31)
• InChIKey: CGKWDGSFHCQUFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5034626
• LogD (pH = 7.4): 4.276095
• Log P: 5.011987
• 摩尔折射率: 129.8814 cm^3
• 极化性: 50.681477 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: 4.58
• LOG S: -5.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5