2-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 609405
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: n1(c(CN2CC(N(CC(C)C)CC2)CCO)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C20H29ClN4O/c1-16(2)13-24-10-9-23(14-18(24)7-11-26)15-19-4-3-8-25(19)20-6-5-17(21)12-22-20/h3-6,8,12,16,18,26H,7,9-11,13-15H2,1-2H3
• InChIKey: OYSLVFNTDRXNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• 别名: 2-(4-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-isobutyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.063295156
• LogD (pH = 7.4): 1.6235726
• Log P: 3.2980397
• 摩尔折射率: 117.8142 cm^3
• 极化性: 41.804348 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -2.69
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6