2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 856916
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(N2CC(N(Cc3ccc(cc3)C)CC2)CCO)c(C#N)ccc(n1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1nc(C)ccc1C#N
• InChI: InChI=1S/C21H26N4O/c1-16-3-6-18(7-4-16)14-24-10-11-25(15-20(24)9-12-26)21-19(13-22)8-5-17(2)23-21/h3-8,20,26H,9-12,14-15H2,1-2H3
• InChIKey: WUVFZUHIBGOTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[3-(2-hydroxyethyl)-4-(4-methylbenzyl)-1-piperazinyl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8674955
• LogD (pH = 7.4): 2.5441754
• Log P: 2.96018
• 摩尔折射率: 105.4881 cm^3
• 极化性: 39.836876 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.32
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5