6-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 523167
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(c2nc(C#N)ccc2)CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)c1cccc(n1)C#N
• InChI: InChI=1S/C21H26N4O/c22-16-19-9-4-10-21(23-19)25-14-13-24(20(17-25)11-15-26)12-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,20,26H,5,8,11-15,17H2
• InChIKey: MJRKZSAJTUKJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.921741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6161597
• LogD (pH = 7.4): 2.3775613
• Log P: 3.4344687
• 摩尔折射率: 104.8394 cm^3
• 极化性: 39.922703 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.25
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 7