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

• ChemBase编号: 540972
• 分子式: C26H26F2N2O2
• 平均质量: 436.4936464
• 单一同位素质量: 436.19623452
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2c(c(F)ccc2)F)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H26F2N2O2/c1-32-21-8-4-6-19(16-21)22-9-2-3-11-24(22)29-26(31)18-12-14-30(15-13-18)17-20-7-5-10-23(27)25(20)28/h2-11,16,18H,12-15,17H2,1H3,(H,29,31)
• InChIKey: GOXRTALNOKECMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3651695
• LogD (pH = 7.4): 4.92748
• Log P: 5.197013
• 摩尔折射率: 123.2921 cm^3
• 极化性: 47.56157 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: 4.03
• LOG S: -5.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5