1-(6-methoxypyrimidin-4-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 790082
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-12-3-4-13(10-18-12)25-17(16(22)23)5-7-21(8-6-17)14-9-15(24-2)20-11-19-14/h3-4,9-11H,5-8H2,1-2H3,(H,22,23)
• InChIKey: FAVRCHTWXDQKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6833513
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.59930253
• LogD (pH = 7.4): -1.8247843
• Log P: -0.538473
• 摩尔折射率: 90.7843 cm^3
• 极化性: 34.24088 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: 1.74
• LOG S: -2.8
• 极化表面积: 97.67 Å^2
• 可自由旋转的化学键: 5