ethyl 1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 379665
• 分子式: C20H35N3O5S
• 平均质量: 429.574
• 单一同位素质量: 429.22974224
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1CCC(C(=O)OCC)CC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCC(CC1)C(=O)OCC
• InChI: InChI=1S/C20H35N3O5S/c1-5-28-19(24)17-6-9-22(10-7-17)15-18-14-21-20(23(18)11-12-27-4)29(25,26)13-8-16(2)3/h14,16-17H,5-13,15H2,1-4H3
• InChIKey: OTQLNRWQKSNMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-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): 1.6610236
• LogD (pH = 7.4): 1.7550128
• Log P: 1.7563528
• 摩尔折射率: 113.0889 cm^3
• 极化性: 44.827156 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.06
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8