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

• ChemBase编号: 497107
• 分子式: C12H15N3O2
• 平均质量: 233.2664
• 单一同位素质量: 233.11642674
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C12H15N3O2/c13-8-10-1-4-14-11(7-10)15-5-2-12(17,9-16)3-6-15/h1,4,7,16-17H,2-3,5-6,9H2
• InChIKey: VEKJFGDIXDFFLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13429531
• LogD (pH = 7.4): -0.13410534
• Log P: -0.13410275
• 摩尔折射率: 64.271 cm^3
• 极化性: 23.985172 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: -0.5
• LOG S: -0.74
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2