5-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 724279
• 分子式: C19H20FNO4
• 平均质量: 345.3648032
• 单一同位素质量: 345.13763635
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(Oc2c(F)cccc2)CC1)O
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C19H20FNO4/c20-16-3-1-2-4-18(16)25-14-7-9-21(10-8-14)12-13-5-6-17(22)15(11-13)19(23)24/h1-6,11,14,22H,7-10,12H2,(H,23,24)
• InChIKey: BKVAUWKNNZCUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-2-hydroxybenzoic acid
• 别名: 5-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.284611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9826453
• LogD (pH = 7.4): 0.8887892
• Log P: 0.9831318
• 摩尔折射率: 92.0384 cm^3
• 极化性: 35.06483 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.38
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5