ethyl 1-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 688606
• 分子式: C21H35N3O5S
• 平均质量: 441.5847
• 单一同位素质量: 441.22974224
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1C(C(=O)OCC)CCCC1)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCCCC1C(=O)OCC
• InChI: InChI=1S/C21H35N3O5S/c1-3-29-20(25)19-11-6-7-12-23(19)16-17-15-22-21(24(17)13-8-14-28-2)30(26,27)18-9-4-5-10-18/h15,18-19H,3-14,16H2,1-2H3
• InChIKey: KWONNBIKNRPDLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1744711
• LogD (pH = 7.4): 2.1794171
• Log P: 2.1794806
• 摩尔折射率: 115.4523 cm^3
• 极化性: 45.943127 Å^3
• 极化表面积: 90.73 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: 2.81
• LOG S: -2.83
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8