4-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 738599
• 分子式: C11H15N3O4
• 平均质量: 253.2545
• 单一同位素质量: 253.10625598
• SMILES: c1(N2CCC(C(=O)O)(CC2)O)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C11H15N3O4/c1-18-9-8(12-4-5-13-9)14-6-2-11(17,3-7-14)10(15)16/h4-5,17H,2-3,6-7H2,1H3,(H,15,16)
• InChIKey: DOWPSOABXYVMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1550555
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6294408
• LogD (pH = 7.4): -3.7535844
• Log P: -0.46939975
• 摩尔折射率: 63.1117 cm^3
• 极化性: 23.795895 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -0.74
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3