2-[4-(1-cyano-1-methylethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 701160
• 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(Cc2cnccc2)CC1
• Canonical SMILES: N#CC(c1ccc(cc1)C(N1CCN(CC1)Cc1cccnc1)C(=O)O)(C)C
• InChI: InChI=1S/C22H26N4O2/c1-22(2,16-23)19-7-5-18(6-8-19)20(21(27)28)26-12-10-25(11-13-26)15-17-4-3-9-24-14-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,27,28)
• InChIKey: ZFPSQZNTZZPBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyano-1-methylethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(1-cyano-1-methylethyl)phenyl][4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: [4-(1-cyano-1-methylethyl)phenyl][4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.45432034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.01658319
• LogD (pH = 7.4): -0.0042595924
• Log P: 0.02121483
• 摩尔折射率: 108.2988 cm^3
• 极化性: 41.94421 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