4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 842573
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(c(N2CCC(CC2)(O)CO)ccnc1OC)C#N
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C13H17N3O3/c1-19-12-10(8-14)11(2-5-15-12)16-6-3-13(18,9-17)4-7-16/h2,5,17-18H,3-4,6-7,9H2,1H3
• InChIKey: VGKURNFGQLGBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.806667
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29383332
• LogD (pH = 7.4): -0.29180017
• Log P: -0.291774
• 摩尔折射率: 70.7342 cm^3
• 极化性: 26.532095 Å^3
• 极化表面积: 89.61 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: 0.59
• LOG S: -1.89
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3