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

• ChemBase编号: 761790
• 分子式: C26H26F2N2O2
• 平均质量: 436.4936464
• 单一同位素质量: 436.19623452
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2c(c(F)ccc2)F)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H26F2N2O2/c1-32-21-13-11-18(12-14-21)22-8-2-3-10-24(22)29-26(31)20-7-5-15-30(17-20)16-19-6-4-9-23(27)25(19)28/h2-4,6,8-14,20H,5,7,15-17H2,1H3,(H,29,31)
• InChIKey: PAPPXRHZSSNDHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2220674
• LogD (pH = 7.4): 4.9115987
• Log P: 5.3529205
• 摩尔折射率: 123.1381 cm^3
• 极化性: 47.558796 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: 4.83
• LOG S: -5.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5