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

• ChemBase编号: 459959
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H27FN2O2/c1-31-23-14-10-20(11-15-23)24-6-2-3-7-25(24)28-26(30)21-5-4-16-29(18-21)17-19-8-12-22(27)13-9-19/h2-3,6-15,21H,4-5,16-18H2,1H3,(H,28,30)
• InChIKey: WQSFMQJEVSVKDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3397832
• LogD (pH = 7.4): 4.0920396
• Log P: 5.2102184
• 摩尔折射率: 122.9217 cm^3
• 极化性: 47.93496 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: 4.76
• LOG S: -5.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5