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

• ChemBase编号: 422912
• 分子式: C23H36N4O2S
• 平均质量: 432.62254
• 单一同位素质量: 432.25589741
• SMILES: c1(n(c(cn1)CN(CC1N(C)CCCC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(CC1CCCCN1C)C
• InChI: InChI=1S/C23H36N4O2S/c1-4-30(28,29)23-24-17-22(19-25(2)18-21-14-8-9-15-26(21)3)27(23)16-10-13-20-11-6-5-7-12-20/h5-7,11-12,17,21H,4,8-10,13-16,18-19H2,1-3H3
• InChIKey: HDVLMHMURAKUDI-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.0826135
• LogD (pH = 7.4): 2.814583
• Log P: 3.3598862
• 摩尔折射率: 124.2721 cm^3
• 极化性: 48.83932 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: 4.09
• LOG S: -1.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9