1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-4-ethylpiperazine

• ChemBase编号: 475526
• 分子式: C21H36N4O2S
• 平均质量: 408.60114
• 单一同位素质量: 408.25589741
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)CC)CC1CCCCC1
• Canonical SMILES: CCN1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H36N4O2S/c1-2-23-10-12-24(13-11-23)16-20-14-22-21(28(26,27)17-19-8-9-19)25(20)15-18-6-4-3-5-7-18/h14,18-19H,2-13,15-17H2,1H3
• InChIKey: LWLLTVYKRYHEES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-4-ethylpiperazine
• IUPAC传统名: 1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-4-ethylpiperazine
• 别名: 1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4485914
• LogD (pH = 7.4): 2.6285584
• Log P: 2.7153857
• 摩尔折射率: 114.2093 cm^3
• 极化性: 45.23087 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: 4.2
• LOG S: -1.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7