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

• ChemBase编号: 355425
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(n(c(cn1)CN(CCN1CCCCC1)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CCN1CCCCC1)C
• InChI: InChI=1S/C21H32N4O2S/c1-3-28(26,27)21-22-16-20(25(21)17-19-10-6-4-7-11-19)18-23(2)14-15-24-12-8-5-9-13-24/h4,6-7,10-11,16H,3,5,8-9,12-15,17-18H2,1-2H3
• InChIKey: BJAAWWKYEBIBGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.790823
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3123474
• LogD (pH = 7.4): 2.0381434
• Log P: 2.5668893
• 摩尔折射率: 115.2459 cm^3
• 极化性: 45.2306 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -0.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8