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

• ChemBase编号: 428313
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C26H26F2N2O2/c1-32-22-12-9-18(10-13-22)23-6-2-3-7-25(23)29-26(31)20-5-4-14-30(17-20)16-19-8-11-21(27)15-24(19)28/h2-3,6-13,15,20H,4-5,14,16-17H2,1H3,(H,29,31)
• InChIKey: LMGYSSNDQIRRHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2,4-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): 3.2138093
• LogD (pH = 7.4): 4.9060373
• Log P: 5.3529205
• 摩尔折射率: 123.1381 cm^3
• 极化性: 47.561005 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: -5.46
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5