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

• ChemBase编号: 693054
• 分子式: C22H27F2NO2
• 平均质量: 375.4520864
• 单一同位素质量: 375.20098555
• SMILES: N1(Cc2c(OCCO)cccc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2NO2/c23-20-10-9-18(21(24)14-20)8-7-17-4-3-11-25(15-17)16-19-5-1-2-6-22(19)27-13-12-26/h1-2,5-6,9-10,14,17,26H,3-4,7-8,11-13,15-16H2
• InChIKey: QWRBOXSXFVGNBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4744831
• LogD (pH = 7.4): 3.1328824
• Log P: 4.5905533
• 摩尔折射率: 103.6996 cm^3
• 极化性: 39.66707 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.61
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8