6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 607932
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(C(=O)N)cncc1N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H19N5O2/c1-11-2-3-13(19-8-11)16(23)4-6-21(7-5-16)14-10-18-9-12(20-14)15(17)22/h2-3,8-10,23H,4-7H2,1H3,(H2,17,22)
• InChIKey: QGHQMFKTIUEKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.984619
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0062028104
• LogD (pH = 7.4): 0.12306086
• Log P: 0.124793686
• 摩尔折射率: 85.9315 cm^3
• 极化性: 32.105534 Å^3
• 极化表面积: 105.23 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: 0.65
• LOG S: -2.04
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3