methyl 1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 317711
• 分子式: C21H35N3O5S
• 平均质量: 441.5847
• 单一同位素质量: 441.22974224
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CCC(C(=O)OC)CC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C21H35N3O5S/c1-28-14-13-24-18(16-23-11-9-17(10-12-23)20(25)29-2)15-22-21(24)30(26,27)19-7-5-3-4-6-8-19/h15,17,19H,3-14,16H2,1-2H3
• InChIKey: OVMPLZATYZXQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.089536
• LogD (pH = 7.4): 2.1833184
• Log P: 2.1846552
• 摩尔折射率: 115.4503 cm^3
• 极化性: 45.942978 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.35
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7