methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 378024
• 分子式: C21H38N4O3S
• 平均质量: 426.61642
• 单一同位素质量: 426.2664621
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(CCN1CCCCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)CC1CCCO1)CN(CCN1CCCCC1)C)C
• InChI: InChI=1S/C21H38N4O3S/c1-18(2)15-25-19(16-23(3)11-12-24-9-5-4-6-10-24)14-22-21(25)29(26,27)17-20-8-7-13-28-20/h14,18,20H,4-13,15-17H2,1-3H3
• InChIKey: IEALRDWLFNYVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})[2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl})[2-(piperidin-1-yl)ethyl]amine
• 别名: ({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[2-(1-piperidinyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 18.208725
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10751141
• LogD (pH = 7.4): 1.618658
• Log P: 2.1485004
• 摩尔折射率: 117.47 cm^3
• 极化性: 46.65835 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: 3.4
• LOG S: -0.32
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9