1-cyclopentyl-4-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazine

• ChemBase编号: 344488
• 分子式: C21H38N4O2S
• 平均质量: 410.61702
• 单一同位素质量: 410.27154748
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCN(CC1)C1CCCC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C21H38N4O2S/c1-17(2)9-10-25-20(15-22-21(25)28(26,27)18(3)4)16-23-11-13-24(14-12-23)19-7-5-6-8-19/h15,17-19H,5-14,16H2,1-4H3
• InChIKey: MEKFNMGADQXCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-cyclopentyl-4-{[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperazine
• 别名: 1-cyclopentyl-4-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.400203
• LogD (pH = 7.4): 3.0217333
• Log P: 3.3549092
• 摩尔折射率: 115.6935 cm^3
• 极化性: 45.957767 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: 4.14
• LOG S: -1.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6