5-hydroxy-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 578175
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CCC2)ncc(nc1)O
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)9-19-5-3-4-12(10-19)6-18-15(21)13-7-17-14(20)8-16-13/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: XDTRHGSVKPFKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(1-isobutylpiperidin-3-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.395209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.355232
• LogD (pH = 7.4): -1.1895064
• Log P: 0.457742
• 摩尔折射率: 81.5562 cm^3
• 极化性: 31.214157 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.44
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5