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

• ChemBase编号: 502103
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(N2CC(N(CC2)CCc2ccccc2)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C21H26N4O2/c1-27-21-19(15-22)20(7-10-23-21)25-13-12-24(18(16-25)9-14-26)11-8-17-5-3-2-4-6-17/h2-7,10,18,26H,8-9,11-14,16H2,1H3
• InChIKey: UFYJKOCDOCZEJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0746075
• LogD (pH = 7.4): 1.825461
• Log P: 2.4463785
• 摩尔折射率: 107.0736 cm^3
• 极化性: 40.589046 Å^3
• 极化表面积: 72.62 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: 3.04
• LOG S: -3.73
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7