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

• ChemBase编号: 630009
• 分子式: C14H26N4O2S
• 平均质量: 314.44684
• 单一同位素质量: 314.17764709
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CNS(=O)(=O)C)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C14H26N4O2S/c1-4-14-16-11(2)13(17-14)10-18-7-5-6-12(9-18)8-15-21(3,19)20/h12,15H,4-10H2,1-3H3,(H,16,17)
• InChIKey: RMPBADDIXMGEFN-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)methanesulfonamide
• IUPAC传统名: N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.304247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7333863
• LogD (pH = 7.4): -0.69429713
• Log P: -0.30163488
• 摩尔折射率: 84.2379 cm^3
• 极化性: 33.370884 Å^3
• 极化表面积: 78.09 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: 2
• Log P: -0.29
• LOG S: -1.55
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5