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

• ChemBase编号: 576825
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: N1(Cc2c(OCCO)cccc2)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C20H24FNO3/c21-17-5-3-6-19(14-17)25-18-8-10-22(11-9-18)15-16-4-1-2-7-20(16)24-13-12-23/h1-7,14,18,23H,8-13,15H2
• InChIKey: BPMBBOOYXRKMNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46615633
• LogD (pH = 7.4): 2.220455
• Log P: 2.8617826
• 摩尔折射率: 95.5568 cm^3
• 极化性: 37.07593 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.26
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7