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

• ChemBase编号: 740650
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(c(N2CC(N(CC2)C)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1C)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C14H20N4O2/c1-17-6-7-18(10-11(17)4-8-19)13-3-5-16-14(20-2)12(13)9-15/h3,5,11,19H,4,6-8,10H2,1-2H3
• InChIKey: HMPROCCPUIRYIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3439517
• LogD (pH = 7.4): 0.18926342
• Log P: 0.43324408
• 摩尔折射率: 77.706 cm^3
• 极化性: 29.244144 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: 1.09
• LOG S: -1.4
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4