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

• ChemBase编号: 398618
• 分子式: C18H34N4O3S
• 平均质量: 386.55256
• 单一同位素质量: 386.23516197
• SMILES: c1(n(c(cn1)CN(CCCN1CCCCC1)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(CCCN1CCCCC1)C
• InChI: InChI=1S/C18H34N4O3S/c1-20(9-7-12-21-10-5-4-6-11-21)16-17-15-19-18(26(3,23)24)22(17)13-8-14-25-2/h15H,4-14,16H2,1-3H3
• InChIKey: DDAUOEWFRUENTO-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)[3-(piperidin-1-yl)propyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[3-(piperidin-1-yl)propyl]amine
• 别名: N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-3-(1-piperidinyl)-1-propanamine

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): -2.492698
• LogD (pH = 7.4): -0.65956134
• Log P: 0.40636292
• 摩尔折射率: 106.742 cm^3
• 极化性: 41.867104 Å^3
• 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: 0.57
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9