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

• ChemBase编号: 399955
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2ccc(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C28H32N2O3/c1-3-33-24-13-11-21(12-14-24)20-30-17-15-22(16-18-30)28(31)29-27-10-5-4-9-26(27)23-7-6-8-25(19-23)32-2/h4-14,19,22H,3,15-18,20H2,1-2H3,(H,29,31)
• InChIKey: JFOYGPLXYQCACD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.35654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2146513
• LogD (pH = 7.4): 3.9613404
• Log P: 5.110746
• 摩尔折射率: 134.0711 cm^3
• 极化性: 52.684902 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5