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

• ChemBase编号: 417578
• 分子式: C20H36N4O2S
• 平均质量: 396.59044
• 单一同位素质量: 396.25589741
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1CCN(CC1)CCC)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCN(CC1)CCC
• InChI: InChI=1S/C20H36N4O2S/c1-3-5-10-24-19(16-23-13-11-22(9-4-2)12-14-23)15-21-20(24)27(25,26)17-18-7-6-8-18/h15,18H,3-14,16-17H2,1-2H3
• InChIKey: QDHCHCZDLPHXKS-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-propylpiperazine
• IUPAC传统名: 1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]-4-propylpiperazine
• 别名: 1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-propylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3433408
• LogD (pH = 7.4): 2.7344863
• Log P: 2.8920925
• 摩尔折射率: 111.4629 cm^3
• 极化性: 44.117073 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.11
• LOG S: -1.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6