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

• ChemBase编号: 516570
• 分子式: C22H40N4O2S
• 平均质量: 424.6436
• 单一同位素质量: 424.28719754
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(CC1N(C)CCCC1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(CC1CCCCN1C)C
• InChI: InChI=1S/C22H40N4O2S/c1-4-5-15-26-20(18-24(2)17-19-11-9-10-14-25(19)3)16-23-22(26)29(27,28)21-12-7-6-8-13-21/h16,19,21H,4-15,17-18H2,1-3H3
• InChIKey: JXLUEARVJYDLME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5439509
• LogD (pH = 7.4): 3.2758007
• Log P: 3.820734
• 摩尔折射率: 120.3597 cm^3
• 极化性: 47.79894 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: 4.7
• LOG S: -0.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7