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

• ChemBase编号: 364835
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CCC2)ncc(nc1)C
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)10-20-6-4-5-14(11-20)8-19-16(21)15-9-17-13(3)7-18-15/h7,9,12,14H,4-6,8,10-11H2,1-3H3,(H,19,21)
• InChIKey: IHJOIUYVLGFVMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.521088
• LogD (pH = 7.4): -1.3821054
• Log P: 0.9027046
• 摩尔折射率: 83.8533 cm^3
• 极化性: 32.354004 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5