4-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 331544
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: C1(N(CCN(C1)Cc1sc(C#CC(O)(C)C)cc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C16H22N2O3S/c1-16(2,21)7-6-12-4-5-13(22-12)10-18-9-8-17(3)14(11-18)15(19)20/h4-5,14,21H,8-11H2,1-3H3,(H,19,20)
• InChIKey: MRVOXMFSOQVSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• 别名: 4-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5830295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79426324
• LogD (pH = 7.4): -0.8831597
• Log P: -0.7942193
• 摩尔折射率: 84.6595 cm^3
• 极化性: 33.45993 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: 1.17
• LOG S: -4.62
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5