2-(4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 489474
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: n1(c(CN2CC(N(Cc3cscc3)CC2)CCO)cnc1)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cncn1CC(C)C
• InChI: InChI=1S/C19H30N4OS/c1-16(2)10-23-15-20-9-19(23)13-21-5-6-22(18(12-21)3-7-24)11-17-4-8-25-14-17/h4,8-9,14-16,18,24H,3,5-7,10-13H2,1-2H3
• InChIKey: RFVOLTQYXADRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62630606
• LogD (pH = 7.4): 1.3563254
• Log P: 1.9658123
• 摩尔折射率: 104.6703 cm^3
• 极化性: 40.34094 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.35
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8