N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 556129
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)CNC(=O)C=C(C)C)C
• InChI: InChI=1S/C18H30N4O/c1-5-17-20-14(4)16(21-17)12-22-8-6-7-15(11-22)10-19-18(23)9-13(2)3/h9,15H,5-8,10-12H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: QMSBRQXNULYXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 14.449353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4084575
• LogD (pH = 7.4): 0.7641357
• Log P: 1.5896156
• 摩尔折射率: 95.2401 cm^3
• 极化性: 36.37415 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: 1.05
• LOG S: -2.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6