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

• ChemBase编号: 486840
• 分子式: C22H38N4O2S
• 平均质量: 422.62772
• 单一同位素质量: 422.27154748
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)C(C)C)CC1CCCCC1
• Canonical SMILES: CC(N1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C22H38N4O2S/c1-18(2)25-12-10-24(11-13-25)16-21-14-23-22(29(27,28)17-20-8-9-20)26(21)15-19-6-4-3-5-7-19/h14,18-20H,3-13,15-17H2,1-2H3
• InChIKey: VAXXZNSKCJAGBY-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-(propan-2-yl)piperazine
• IUPAC传统名: 1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-4-isopropylpiperazine
• 别名: 1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.59877
• LogD (pH = 7.4): 2.979219
• Log P: 3.1319606
• 摩尔折射率: 118.6281 cm^3
• 极化性: 47.07136 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: 4.51
• LOG S: -1.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7