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

• ChemBase编号: 394585
• 分子式: C17H25F2NO2
• 平均质量: 313.3827064
• 单一同位素质量: 313.18533549
• SMILES: c1(cc(ccc1CCC1CN(CCC1)CCOCCO)F)F
• Canonical SMILES: OCCOCCN1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C17H25F2NO2/c18-16-6-5-15(17(19)12-16)4-3-14-2-1-7-20(13-14)8-10-22-11-9-21/h5-6,12,14,21H,1-4,7-11,13H2
• InChIKey: RBCRUUWSJYJMFX-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}ethoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}ethoxy)ethanol
• 别名: 2-(2-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28655764
• LogD (pH = 7.4): 1.2385246
• Log P: 2.9767761
• 摩尔折射率: 83.6673 cm^3
• 极化性: 31.972692 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: 2.96
• LOG S: -3.0
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8