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

• ChemBase编号: 324488
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(c2ncccc2)CCN(C(C(=O)O)c2ccc(C(C#N)(C)C)cc2)CC1
• Canonical SMILES: N#CC(c1ccc(cc1)C(N1CCN(CC1)c1ccccn1)C(=O)O)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-21(2,15-22)17-8-6-16(7-9-17)19(20(26)27)25-13-11-24(12-14-25)18-5-3-4-10-23-18/h3-10,19H,11-14H2,1-2H3,(H,26,27)
• InChIKey: ZXCAKONSZDDHSL-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-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(1-cyano-1-methylethyl)phenyl][4-(pyridin-2-yl)piperazin-1-yl]acetic acid
• 别名: [4-(1-cyano-1-methylethyl)phenyl](4-pyridin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.82862216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47817907
• LogD (pH = 7.4): 0.7459518
• Log P: 0.7635837
• 摩尔折射率: 104.4982 cm^3
• 极化性: 39.719753 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -6.22
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5