{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 441645
• 分子式: C17H32N4O3S
• 平均质量: 372.52598
• 单一同位素质量: 372.2195119
• SMILES: c1(n(c(cn1)CN(CCN1CCCCC1)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(CCN1CCCCC1)C
• InChI: InChI=1S/C17H32N4O3S/c1-19(11-12-20-8-5-4-6-9-20)15-16-14-18-17(25(3,22)23)21(16)10-7-13-24-2/h14H,4-13,15H2,1-3H3
• InChIKey: LVGMWEIGUCOYOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311268
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9104835
• LogD (pH = 7.4): -0.18409312
• Log P: 0.34640318
• 摩尔折射率: 101.8766 cm^3
• 极化性: 40.02967 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: 1.31
• LOG S: 0.95
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8