1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]-4-methylpiperazine

• ChemBase编号: 428441
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1CCN(CC1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H32N4O2S/c1-3-4-8-22-17(14-21-11-9-20(2)10-12-21)13-19-18(22)25(23,24)15-16-6-5-7-16/h13,16H,3-12,14-15H2,1-2H3
• InChIKey: BJXFIMKBVCWZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]-4-methylpiperazine
• 别名: 1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9944668
• LogD (pH = 7.4): 1.963905
• Log P: 2.012762
• 摩尔折射率: 102.1903 cm^3
• 极化性: 40.437088 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -0.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6