3-(1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 511668
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1C(c2cnccc2)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H34N4O3S/c1-22(2,3)17-30(27,28)21-24-15-19(26(21)12-13-29-4)16-25-11-6-5-9-20(25)18-8-7-10-23-14-18/h7-8,10,14-15,20H,5-6,9,11-13,16-17H2,1-4H3
• InChIKey: JWTCMTDMRSSPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 3-(1-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4621823
• LogD (pH = 7.4): 2.6066704
• Log P: 2.60886
• 摩尔折射率: 119.1773 cm^3
• 极化性: 47.18422 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.69
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8