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

• ChemBase编号: 793215
• 分子式: C17H26FNO2
• 平均质量: 295.3922432
• 单一同位素质量: 295.1947573
• SMILES: N1(CC(CCc2ccc(F)cc2)CCC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C17H26FNO2/c18-17-7-5-15(6-8-17)3-4-16-2-1-9-19(14-16)10-12-21-13-11-20/h5-8,16,20H,1-4,9-14H2
• InChIKey: UXXIRFLFNRBZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethoxy)ethanol
• 别名: 2-(2-{3-[2-(4-fluorophenyl)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): -0.48920694
• LogD (pH = 7.4): 0.9430585
• Log P: 2.8340743
• 摩尔折射率: 83.4509 cm^3
• 极化性: 32.270527 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: 2.87
• LOG S: -2.8
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8