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

• ChemBase编号: 660302
• 分子式: C21H38N4O3S
• 平均质量: 426.61642
• 单一同位素质量: 426.2664621
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CC1N(C)CCCC1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CC1CCCCN1C)C
• InChI: InChI=1S/C21H38N4O3S/c1-23(16-18-9-6-7-12-24(18)2)17-19-15-22-21(25(19)13-8-14-28-3)29(26,27)20-10-4-5-11-20/h15,18,20H,4-14,16-17H2,1-3H3
• InChIKey: SJOXLSYDRHQVRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21149741
• LogD (pH = 7.4): 1.5203439
• Log P: 2.0652506
• 摩尔折射率: 117.794 cm^3
• 极化性: 46.658348 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: 0.52
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9