1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(cyclopropylmethyl)piperazine

• ChemBase编号: 745543
• 分子式: C22H38N4O3S
• 平均质量: 438.62712
• 单一同位素质量: 438.2664621
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1CCN(CC2CC2)CC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H38N4O3S/c1-29-14-13-26-21(17-25-11-9-24(10-12-25)16-19-7-8-19)15-23-22(26)30(27,28)18-20-5-3-2-4-6-20/h15,19-20H,2-14,16-18H2,1H3
• InChIKey: FUOOCBHFIKIKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6255207
• LogD (pH = 7.4): 2.1054628
• Log P: 2.311602
• 摩尔折射率: 120.5042 cm^3
• 极化性: 47.772835 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 3.34
• LOG S: -0.88
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9