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

• ChemBase编号: 788969
• 分子式: C20H36N4O4S
• 平均质量: 428.58924
• 单一同位素质量: 428.24572665
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1CC(CNC(=O)C)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C20H36N4O4S/c1-16(25)21-11-17-7-6-8-23(13-17)14-18-12-22-19(24(18)9-10-28-5)29(26,27)15-20(2,3)4/h12,17H,6-11,13-15H2,1-5H3,(H,21,25)
• InChIKey: AOFFILIQMWTUHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.073508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4059941
• LogD (pH = 7.4): 0.7182396
• Log P: 0.7241079
• 摩尔折射率: 114.4542 cm^3
• 极化性: 45.25719 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 0.63
• LOG S: -1.53
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9