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

• ChemBase编号: 331089
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(CN2CC(N(CC2)C)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C17H24N4O/c1-19-10-11-20(13-15(19)7-12-22)14-16-5-4-9-21(16)17-6-2-3-8-18-17/h2-6,8-9,15,22H,7,10-14H2,1H3
• InChIKey: RTMJVOLWEPTOCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.287375
• LogD (pH = 7.4): 0.48852772
• Log P: 1.4496918
• 摩尔折射率: 99.2652 cm^3
• 极化性: 34.417934 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.02
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5