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

• ChemBase编号: 447472
• 分子式: C20H35N3O3S
• 平均质量: 397.5752
• 单一同位素质量: 397.239913
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CCC(CC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCC(CC1)C
• InChI: InChI=1S/C20H35N3O3S/c1-17-9-11-22(12-10-17)16-18-15-21-20(23(18)13-14-26-2)27(24,25)19-7-5-3-4-6-8-19/h15,17,19H,3-14,16H2,1-2H3
• InChIKey: OUCAEDDDUGCLKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.679537
• LogD (pH = 7.4): 3.094094
• Log P: 3.1030357
• 摩尔折射率: 108.9899 cm^3
• 极化性: 43.290997 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -1.49
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6