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

• ChemBase编号: 453002
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H27FN2O2/c1-31-23-6-4-5-21(17-23)24-7-2-3-8-25(24)28-26(30)20-13-15-29(16-14-20)18-19-9-11-22(27)12-10-19/h2-12,17,20H,13-16,18H2,1H3,(H,28,30)
• InChIKey: QXQQTBZRFQEYBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.433358
• LogD (pH = 7.4): 4.2073913
• Log P: 5.0543113
• 摩尔折射率: 123.0757 cm^3
• 极化性: 47.937794 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5