2-(2,6-dimethoxypyridin-3-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 471448
• 分子式: C15H22N2O5
• 平均质量: 310.34558
• 单一同位素质量: 310.15287181
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCC(CC1)CO)C(=O)O
• Canonical SMILES: OCC1CCN(CC1)C(c1ccc(nc1OC)OC)C(=O)O
• InChI: InChI=1S/C15H22N2O5/c1-21-12-4-3-11(14(16-12)22-2)13(15(19)20)17-7-5-10(9-18)6-8-17/h3-4,10,13,18H,5-9H2,1-2H3,(H,19,20)
• InChIKey: CEEZXXVXDFTXBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)[4-(hydroxymethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.99530506
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6855935
• LogD (pH = 7.4): -1.7499889
• Log P: -1.6849937
• 摩尔折射率: 80.3694 cm^3
• 极化性: 31.200443 Å^3
• 极化表面积: 92.12 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: 7
• 质子供体: 2
• Log P: 1.02
• LOG S: -4.4
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 6