1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine

• ChemBase编号: 781617
• 分子式: C23H39N3O3S
• 平均质量: 437.63906
• 单一同位素质量: 437.27121312
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1C(CC=C)(CC=C)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCCCC1(CC=C)CC=C
• InChI: InChI=1S/C23H39N3O3S/c1-7-11-23(12-8-2)13-9-10-14-25(23)18-20-17-24-21(26(20)15-16-29-6)30(27,28)19-22(3,4)5/h7-8,17H,1-2,9-16,18-19H2,3-6H3
• InChIKey: GIHDBHRJTIJPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• 别名: 2,2-diallyl-1-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8221555
• LogD (pH = 7.4): 3.9832132
• Log P: 4.06565
• 摩尔折射率: 124.4466 cm^3
• 极化性: 49.051872 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.2
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11