{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpiperidin-2-yl)methyl]amine

• ChemBase编号: 595115
• 分子式: C17H32N4O2S
• 平均质量: 356.52658
• 单一同位素质量: 356.22459728
• SMILES: c1(n(c(cn1)CN(CC1N(C)CCCC1)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)C)CC1CCCCN1C
• InChI: InChI=1S/C17H32N4O2S/c1-14(2)11-21-16(10-18-17(21)24(5,22)23)13-19(3)12-15-8-6-7-9-20(15)4/h10,14-15H,6-9,11-13H2,1-5H3
• InChIKey: AFGYEEFSQNDVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpiperidin-2-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}(methyl)[(1-methylpiperidin-2-yl)methyl]amine
• 别名: 1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6400913
• LogD (pH = 7.4): 1.0919534
• Log P: 1.6374892
• 摩尔折射率: 99.3821 cm^3
• 极化性: 39.322937 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: 0.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5