2-(4-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 853152
• 分子式: C20H24FNO2
• 平均质量: 329.4084632
• 单一同位素质量: 329.17910723
• SMILES: N1(C(c2ccc(cc2)F)CCCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO2/c21-18-8-6-17(7-9-18)20-3-1-2-12-22(20)15-16-4-10-19(11-5-16)24-14-13-23/h4-11,20,23H,1-3,12-15H2
• InChIKey: LMJOIFNOYTWIBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2241387
• LogD (pH = 7.4): 2.9981613
• Log P: 3.8441775
• 摩尔折射率: 93.9974 cm^3
• 极化性: 36.38904 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.31
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6