ethyl 1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 850529
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCC(C(=O)OCC)CC1)CCC(C)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cnc(n1CCC(C)C)S(=O)(=O)C(C)C
• InChI: InChI=1S/C20H35N3O4S/c1-6-27-19(24)17-8-10-22(11-9-17)14-18-13-21-20(28(25,26)16(4)5)23(18)12-7-15(2)3/h13,15-17H,6-12,14H2,1-5H3
• InChIKey: FKSICKKPFBHRFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6170864
• LogD (pH = 7.4): 2.7272978
• Log P: 2.7289004
• 摩尔折射率: 111.1298 cm^3
• 极化性: 44.10876 Å^3
• 极化表面积: 81.5 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: 2.98
• LOG S: -2.3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6