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

• ChemBase编号: 741861
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H27FN2O2/c1-31-24-10-5-8-21(17-24)20-7-4-9-23(16-20)28-26(30)19-12-14-29(15-13-19)18-22-6-2-3-11-25(22)27/h2-11,16-17,19H,12-15,18H2,1H3,(H,28,30)
• InChIKey: JEKJISOEIWAEPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.587813
• LogD (pH = 7.4): 4.35189
• Log P: 5.0543113
• 摩尔折射率: 123.0757 cm^3
• 极化性: 47.93524 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: 4.99
• LOG S: -5.48
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5