2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 862096
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(CC1)(O)CO
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)(O)CO)C
• InChI: InChI=1S/C14H19N3O2/c1-10-7-11(2)16-13(12(10)8-15)17-5-3-14(19,9-18)4-6-17/h7,18-19H,3-6,9H2,1-2H3
• InChIKey: NYDYPKZSFIXUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.80656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4647565
• LogD (pH = 7.4): 0.5100784
• Log P: 0.51068884
• 摩尔折射率: 73.9037 cm^3
• 极化性: 27.507 Å^3
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.97
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2