6-{4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 554306
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(c2ncc(C#N)cc2)CCN(Cc2c(c(OC)ccc2)O)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C18H20N4O2/c1-24-16-4-2-3-15(18(16)23)13-21-7-9-22(10-8-21)17-6-5-14(11-19)12-20-17/h2-6,12,23H,7-10,13H2,1H3
• InChIKey: HCFRNCJMNLQDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-[4-(2-hydroxy-3-methoxybenzyl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.231686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15131073
• LogD (pH = 7.4): 1.8681976
• Log P: 2.173673
• 摩尔折射率: 93.4716 cm^3
• 极化性: 35.120678 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.79
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4