4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 667782
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(N2CCC(Oc3c(nc(cc3)C)C)(C(=O)O)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)(Oc1ccc(nc1C)C)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-12-4-5-14(13(2)20-12)26-18(16(23)24)7-10-22(11-8-18)17-19-9-6-15(21-17)25-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,23,24)
• InChIKey: VLQCTWWBVOLWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0131052
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.5267837
• LogD (pH = 7.4): -1.437941
• Log P: -0.5655116
• 摩尔折射率: 95.0083 cm^3
• 极化性: 36.002743 Å^3
• 极化表面积: 97.67 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: 7
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.33
• 极化表面积: 97.67 Å^2
• 可自由旋转的化学键: 5