4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 640344
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(N(CCN(C1)Cc1ccc(C#CC(O)(C)C)cc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C18H24N2O3/c1-18(2,23)9-8-14-4-6-15(7-5-14)12-20-11-10-19(3)16(13-20)17(21)22/h4-7,16,23H,10-13H2,1-3H3,(H,21,22)
• InChIKey: AJWIXBSGZVKVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6258861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8738922
• LogD (pH = 7.4): -0.88485503
• Log P: -0.87243795
• 摩尔折射率: 87.9855 cm^3
• 极化性: 34.769142 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.49
• LOG S: -4.85
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5