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

• ChemBase编号: 359402
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(N2CC(N(Cc3ccccc3)CC2)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C20H24N4O2/c1-26-20-18(13-21)19(7-9-22-20)24-11-10-23(17(15-24)8-12-25)14-16-5-3-2-4-6-16/h2-7,9,17,25H,8,10-12,14-15H2,1H3
• InChIKey: XBVHRPYQVPEVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[4-benzyl-3-(2-hydroxyethyl)-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): 0.07050883
• LogD (pH = 7.4): 1.745479
• Log P: 2.1577172
• 摩尔折射率: 102.3186 cm^3
• 极化性: 38.82169 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: 2.59
• LOG S: -3.24
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6