{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 638900
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(n(c(cn1)CN(CCN1CCCCC1)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CCN1CCCCC1)C
• InChI: InChI=1S/C22H34N4O3S/c1-24(13-14-25-11-7-4-8-12-25)19-21-17-23-22(30(27,28)16-15-29-2)26(21)18-20-9-5-3-6-10-20/h3,5-6,9-10,17H,4,7-8,11-16,18-19H2,1-2H3
• InChIKey: XTIVFHGFTKYYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(methyl)[2-(piperidin-1-yl)ethyl]amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[2-(1-piperidinyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 18.095694
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.09106645
• LogD (pH = 7.4): 1.6346358
• Log P: 2.1631057
• 摩尔折射率: 121.1272 cm^3
• 极化性: 47.766315 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -0.35
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10