1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethyl)piperazine

• ChemBase编号: 438395
• 分子式: C20H36N4O4S
• 平均质量: 428.58924
• 单一同位素质量: 428.24572665
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1CCN(CC1)CCOC)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCN(CC1)CCOC
• InChI: InChI=1S/C20H36N4O4S/c1-27-14-5-8-24-18(17-23-11-9-22(10-12-23)13-15-28-2)16-21-20(24)29(25,26)19-6-3-4-7-19/h16,19H,3-15,17H2,1-2H3
• InChIKey: HTIRDAAPKQHLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• 别名: 1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.017057292
• LogD (pH = 7.4): 0.8983039
• Log P: 0.9366169
• 摩尔折射率: 115.0563 cm^3
• 极化性: 45.531532 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.57
• LOG S: 0.49
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9