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

• ChemBase编号: 408339
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2ccc(cc2)O)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C26H28N2O3/c1-31-25-7-3-5-22(17-25)21-4-2-6-23(16-21)27-26(30)20-12-14-28(15-13-20)18-19-8-10-24(29)11-9-19/h2-11,16-17,20,29H,12-15,18H2,1H3,(H,27,30)
• InChIKey: MWEPPIVNKUHBAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.541662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6965604
• LogD (pH = 7.4): 3.43579
• Log P: 4.3554683
• 摩尔折射率: 124.8402 cm^3
• 极化性: 48.916046 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -4.99
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5