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

• ChemBase编号: 466801
• 分子式: C20H38N4O3S
• 平均质量: 414.60572
• 单一同位素质量: 414.2664621
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(CC1N(C)CCCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(CC1CCCCN1C)C
• InChI: InChI=1S/C20H38N4O3S/c1-17(2)9-13-28(25,26)20-21-14-19(24(20)11-12-27-5)16-22(3)15-18-8-6-7-10-23(18)4/h14,17-18H,6-13,15-16H2,1-5H3
• InChIKey: KVDSOASFMGZVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpiperidin-2-yl)methyl]amine
• IUPAC传统名: {[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}(methyl)[(1-methylpiperidin-2-yl)methyl]amine
• 别名: ({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(1-methyl-2-piperidinyl)methyl]amine

理论计算性质

JChem

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1669323
• LogD (pH = 7.4): 1.5647869
• Log P: 2.1093178
• 摩尔折射率: 115.0206 cm^3
• 极化性: 45.54378 Å^3

Provided by Chembridge

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: 0.06