2-{[4-(3-cyano-4,6-dimethylpyridin-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 407117
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCN(CC1)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C20H22N4O2/c1-14-11-15(2)22-19(18(14)12-21)24-9-7-23(8-10-24)13-16-5-3-4-6-17(16)20(25)26/h3-6,11H,7-10,13H2,1-2H3,(H,25,26)
• InChIKey: QIUFGRUHAIRUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-cyano-4,6-dimethylpyridin-2-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(3-cyano-4,6-dimethylpyridin-2-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(3-cyano-4,6-dimethylpyridin-2-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1046228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48504263
• LogD (pH = 7.4): 0.30912736
• Log P: 0.4838958
• 摩尔折射率: 101.9164 cm^3
• 极化性: 37.852142 Å^3
• 极化表面积: 80.46 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: 0.31
• LOG S: -2.28
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4