2-[2-({3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 433116
• 分子式: C22H27F2NO3
• 平均质量: 391.4514864
• 单一同位素质量: 391.19590017
• SMILES: N1(Cc2c(OCCO)cccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2NO3/c23-19-7-6-17(20(24)12-19)13-22(16-27)8-3-9-25(15-22)14-18-4-1-2-5-21(18)28-11-10-26/h1-2,4-7,12,26-27H,3,8-11,13-16H2
• InChIKey: IILJBBUVHSDLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-(2-{[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.77969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8416979
• LogD (pH = 7.4): 2.596931
• Log P: 3.2432144
• 摩尔折射率: 105.2714 cm^3
• 极化性: 40.31201 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 2.97
• LOG S: -2.59
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8