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

• ChemBase编号: 341352
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)C)CCN(C(C(=O)O)c2ccc(C(C#N)(C)C)cc2)CC1
• Canonical SMILES: N#CC(c1ccc(cc1)C(C(=O)O)N1CCN(CC1)C(=O)C)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-13(22)20-8-10-21(11-9-20)16(17(23)24)14-4-6-15(7-5-14)18(2,3)12-19/h4-7,16H,8-11H2,1-3H3,(H,23,24)
• InChIKey: XTHXCZCVIBLGMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9443168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2387244
• LogD (pH = 7.4): -1.4046048
• Log P: -1.2363012
• 摩尔折射率: 90.1143 cm^3
• 极化性: 34.79204 Å^3
• 极化表面积: 84.64 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: 1.28
• LOG S: -5.03
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 4