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

• ChemBase编号: 385213
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(c2nc(C#N)ccc2)CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)c1cccc(n1)C#N
• InChI: InChI=1S/C21H26N4O2/c1-16-12-17(6-7-20(16)27-2)14-24-9-10-25(15-19(24)8-11-26)21-5-3-4-18(13-22)23-21/h3-7,12,19,26H,8-11,14-15H2,1-2H3
• InChIKey: LRNLSJDPXYIZPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92226976
• LogD (pH = 7.4): 2.613082
• Log P: 3.056989
• 摩尔折射率: 106.9878 cm^3
• 极化性: 40.588154 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: 1.99
• LOG S: -2.83
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6