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

• ChemBase编号: 511759
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(nc[nH]1)C)C(=O)NCCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CCNC(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C16H28N4O/c1-12(2)9-20-8-4-5-14(10-20)6-7-17-16(21)15-13(3)18-11-19-15/h11-12,14H,4-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: CQNRXHZFMBNUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}-3H-imidazole-4-carboxamide
• 别名: N-[2-(1-isobutylpiperidin-3-yl)ethyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.045074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4579105
• LogD (pH = 7.4): -1.6235411
• Log P: 0.80963105
• 摩尔折射率: 86.0712 cm^3
• 极化性: 32.801613 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.48
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6