2-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethoxy)ethan-1-ol

• ChemBase编号: 405169
• 分子式: C17H25F2NO2
• 平均质量: 313.3827064
• 单一同位素质量: 313.18533549
• SMILES: c1(CCC2CN(CCC2)CCOCCO)c(F)cccc1F
• Canonical SMILES: OCCOCCN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C17H25F2NO2/c18-16-4-1-5-17(19)15(16)7-6-14-3-2-8-20(13-14)9-11-22-12-10-21/h1,4-5,14,21H,2-3,6-13H2
• InChIKey: FMNXYPXBKRGIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethoxy)ethanol
• 别名: 2-(2-{3-[2-(2,6-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): -0.23024097
• LogD (pH = 7.4): 1.3574169
• Log P: 2.9767761
• 摩尔折射率: 83.6673 cm^3
• 极化性: 31.974432 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