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

• ChemBase编号: 446244
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(N2CC(N(Cc3ccc(cc3)C)CC2)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C21H26N4O2/c1-16-3-5-17(6-4-16)14-24-10-11-25(15-18(24)8-12-26)20-7-9-23-21(27-2)19(20)13-22/h3-7,9,18,26H,8,10-12,14-15H2,1-2H3
• InChIKey: MQPZKZZMKLERSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5981827
• LogD (pH = 7.4): 2.2679958
• Log P: 2.6711385
• 摩尔折射率: 107.3598 cm^3
• 极化性: 40.585968 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.73
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6