4-(hydroxymethyl)-1-(3-methoxypyrazin-2-yl)piperidin-4-ol

• ChemBase编号: 647559
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: c1(N2CCC(CC2)(O)CO)c(nccn1)OC
• Canonical SMILES: OCC1(O)CCN(CC1)c1nccnc1OC
• InChI: InChI=1S/C11H17N3O3/c1-17-10-9(12-4-5-13-10)14-6-2-11(16,8-15)3-7-14/h4-5,15-16H,2-3,6-8H2,1H3
• InChIKey: YOZHMKUWNUYUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(3-methoxypyrazin-2-yl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(3-methoxypyrazin-2-yl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(3-methoxypyrazin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.77113837
• LogD (pH = 7.4): -0.7710859
• Log P: -0.7710851
• 摩尔折射率: 63.1692 cm^3
• 极化性: 23.825819 Å^3
• 极化表面积: 78.71 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.25
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3