1-[(2,6-difluorophenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 417823
• 分子式: C26H26F2N2O2
• 平均质量: 436.4936464
• 单一同位素质量: 436.19623452
• SMILES: c1(CN2CC(C(=O)Nc3c(c4ccc(cc4)OC)cccc3)CCC2)c(F)cccc1F
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C26H26F2N2O2/c1-32-20-13-11-18(12-14-20)21-7-2-3-10-25(21)29-26(31)19-6-5-15-30(16-19)17-22-23(27)8-4-9-24(22)28/h2-4,7-14,19H,5-6,15-17H2,1H3,(H,29,31)
• InChIKey: PPNDSXCLZLEOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.33806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3822818
• LogD (pH = 7.4): 5.0107856
• Log P: 5.3529205
• 摩尔折射率: 123.1381 cm^3
• 极化性: 47.560852 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: 4.9
• LOG S: -5.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5