(1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol

• ChemBase编号: 464853
• 分子式: C22H27F2NO3
• 平均质量: 391.4514864
• 单一同位素质量: 391.19590017
• SMILES: c1(c(OC(F)F)cccc1)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccccc1OC(F)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H27F2NO3/c1-27-19-8-6-17(7-9-19)14-22(16-26)10-12-25(13-11-22)15-18-4-2-3-5-20(18)28-21(23)24/h2-9,21,26H,10-16H2,1H3
• InChIKey: DFLHBBIPHZGCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(difluoromethoxy)phenyl]methyl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol
• 别名: [1-[2-(difluoromethoxy)benzyl]-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8702533
• LogD (pH = 7.4): 3.6237762
• Log P: 4.261092
• 摩尔折射率: 105.1724 cm^3
• 极化性: 40.431065 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.68
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7