2-[4-(1-cyano-1-methylethyl)phenyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 591589
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(C(=O)O)c2ccc(C(C#N)(C)C)cc2)CCN(Cc2ncccc2)CC1
• Canonical SMILES: N#CC(c1ccc(cc1)C(N1CCN(CC1)Cc1ccccn1)C(=O)O)(C)C
• InChI: InChI=1S/C22H26N4O2/c1-22(2,16-23)18-8-6-17(7-9-18)20(21(27)28)26-13-11-25(12-14-26)15-19-5-3-4-10-24-19/h3-10,20H,11-15H2,1-2H3,(H,27,28)
• InChIKey: LIYLMTKAUBJRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyano-1-methylethyl)phenyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(1-cyano-1-methylethyl)phenyl][4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• 别名: [4-(1-cyano-1-methylethyl)phenyl][4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8224545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09574836
• LogD (pH = 7.4): 0.07017974
• Log P: 0.10180625
• 摩尔折射率: 107.7766 cm^3
• 极化性: 41.945053 Å^3
• 极化表面积: 80.46 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.92
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 6