2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 372141
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(OC(C(=O)O)C)cccc1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: OC(=O)C(Oc1ccccc1CN1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C20H24N2O4/c1-15(20(23)24)25-19-7-3-2-5-16(19)14-22-11-8-17(9-12-22)26-18-6-4-10-21-13-18/h2-7,10,13,15,17H,8-9,11-12,14H2,1H3,(H,23,24)
• InChIKey: HGLXEJRBNMBQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51785475
• LogD (pH = 7.4): -0.5759198
• Log P: -0.48851168
• 摩尔折射率: 97.4697 cm^3
• 极化性: 38.26159 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.88
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7