2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 626119
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(Oc2cnccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H22N2O4/c1-24-18-5-4-14(11-17(18)19(22)23)13-21-9-6-15(7-10-21)25-16-3-2-8-20-12-16/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H,22,23)
• InChIKey: GXTHDYDPQCZDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.209777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9071136
• LogD (pH = 7.4): -0.952891
• Log P: -0.8789102
• 摩尔折射率: 94.1474 cm^3
• 极化性: 36.39637 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.54
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6