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

• ChemBase编号: 447117
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: c1(n(c(cn1)CN(CC1CN(CCC1)CC)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C22H34N4O2S/c1-4-25-13-9-12-20(16-25)15-24(3)18-21-14-23-22(29(27,28)5-2)26(21)17-19-10-7-6-8-11-19/h6-8,10-11,14,20H,4-5,9,12-13,15-18H2,1-3H3
• InChIKey: FOOOMQOSADHZGM-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.39523077
• LogD (pH = 7.4): 1.5120406
• Log P: 2.58365
• 摩尔折射率: 120.0037 cm^3
• 极化性: 47.07282 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: 3.08
• LOG S: -1.04
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7