1-cyclohexyl-4-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}piperazine

• ChemBase编号: 824860
• 分子式: C22H38N4O3S
• 平均质量: 438.62712
• 单一同位素质量: 438.2664621
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C1CCCCC1)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H38N4O3S/c1-2-15-30(27,28)22-23-16-20(26(22)18-21-9-6-14-29-21)17-24-10-12-25(13-11-24)19-7-4-3-5-8-19/h16,19,21H,2-15,17-18H2,1H3
• InChIKey: XSXHTIHHQMVHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}piperazine
• 别名: 1-cyclohexyl-4-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41571313
• LogD (pH = 7.4): 2.1099005
• Log P: 2.560907
• 摩尔折射率: 120.3152 cm^3
• 极化性: 47.77282 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 3.18
• LOG S: -1.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6