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

• ChemBase编号: 536711
• 分子式: C23H36N4O2S
• 平均质量: 432.62254
• 单一同位素质量: 432.25589741
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC1N(C)CCCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CC1CCCCN1C)C)C
• InChI: InChI=1S/C23H36N4O2S/c1-19(2)15-27-22(17-25(3)16-21-12-8-9-13-26(21)4)14-24-23(27)30(28,29)18-20-10-6-5-7-11-20/h5-7,10-11,14,19,21H,8-9,12-13,15-18H2,1-4H3
• InChIKey: LOAZHJVSILVART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methylpiperidin-2-yl)methyl]{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylpiperidin-2-yl)methyl]{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}amine
• 别名: 1-[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.611477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.237677
• LogD (pH = 7.4): 2.9694514
• Log P: 3.5141516
• 摩尔折射率: 123.9117 cm^3
• 极化性: 48.91269 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: 4.11
• LOG S: -0.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8