{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}[(1-ethylpiperidin-3-yl)methyl]methylamine

• ChemBase编号: 563335
• 分子式: C24H38N4O2S
• 平均质量: 446.64912
• 单一同位素质量: 446.27154748
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(CC1CN(CCC1)CC)C)Cc1ccccc1
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)C
• InChI: InChI=1S/C24H38N4O2S/c1-5-27-13-9-12-22(16-27)15-26(4)18-23-14-25-24(31(29,30)19-20(2)3)28(23)17-21-10-7-6-8-11-21/h6-8,10-11,14,20,22H,5,9,12-13,15-19H2,1-4H3
• InChIKey: LQHYUFCHWIIQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}[(1-ethylpiperidin-3-yl)methyl]methylamine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}[(1-ethylpiperidin-3-yl)methyl]methylamine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-[(1-ethyl-3-piperidinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4923752
• LogD (pH = 7.4): 2.399587
• Log P: 3.4711454
• 摩尔折射率: 128.9993 cm^3
• 极化性: 50.7582 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -1.71
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8