4-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 678722
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)CN(c2c(c(ncc2)OC)C#N)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H20N4O2/c1-13-8-14(2)10-15(9-13)23-7-6-22(12-18(23)24)17-4-5-21-19(25-3)16(17)11-20/h4-5,8-10H,6-7,12H2,1-3H3
• InChIKey: DNWRXPBAJSMKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.38836
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7864716
• LogD (pH = 7.4): 2.7881474
• Log P: 2.788169
• 摩尔折射率: 96.4192 cm^3
• 极化性: 35.88315 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.54
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3