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

• ChemBase编号: 664513
• 分子式: C24H38N4O2S
• 平均质量: 446.64912
• 单一同位素质量: 446.27154748
• SMILES: c1(n(c(cn1)CN(CC1CN(CCC1)CC)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C24H38N4O2S/c1-4-27-15-9-14-22(19-27)18-26(3)20-23-17-25-24(31(29,30)5-2)28(23)16-10-13-21-11-7-6-8-12-21/h6-8,11-12,17,22H,4-5,9-10,13-16,18-20H2,1-3H3
• InChIKey: QKMAYWSENUDWRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33475617
• LogD (pH = 7.4): 2.2439113
• Log P: 3.31688
• 摩尔折射率: 129.3597 cm^3
• 极化性: 50.68204 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -1.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9