4-[(2-methylpyridin-3-yl)oxy]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase编号: 578822
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c12c(N3CCC(C(=O)O)(Oc4c(nccc4)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)Oc1cccnc1C
• InChI: InChI=1S/C17H18N6O3/c1-11-12(3-2-6-18-11)26-17(16(24)25)4-7-23(8-5-17)15-13-14(20-9-19-13)21-10-22-15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,24,25)(H,19,20,21,22)
• InChIKey: NFIFHEGLIWFOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2536674
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.2392145
• LogD (pH = 7.4): -2.4303534
• Log P: -1.2645084
• 摩尔折射率: 92.8707 cm^3
• 极化性: 35.37171 Å^3
• 极化表面积: 117.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.91
• 极化表面积: 117.12 Å^2
• 可自由旋转的化学键: 4