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

• ChemBase编号: 361261
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(ncc(nc1)C)C(=O)NCCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CCNC(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)11-21-8-4-5-15(12-21)6-7-18-17(22)16-10-19-14(3)9-20-16/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,18,22)
• InChIKey: ZJCNADNHXRFVCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.874971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1728146
• LogD (pH = 7.4): -1.4723765
• Log P: 1.3057165
• 摩尔折射率: 88.5531 cm^3
• 极化性: 34.195087 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6