{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 820931
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: c1(n(c(cn1)CN(CCN1CCOCC1)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)CCN1CCOCC1
• InChI: InChI=1S/C19H34N4O3S/c1-21(8-9-22-10-12-26-13-11-22)16-18-14-20-19(27(2,24)25)23(18)15-17-6-4-3-5-7-17/h14,17H,3-13,15-16H2,1-2H3
• InChIKey: XONKDBFIBVDXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.63668627
• LogD (pH = 7.4): 1.3547633
• Log P: 1.3788357
• 摩尔折射率: 108.6452 cm^3
• 极化性: 42.982037 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: 0.82
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7