4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carboxylic acid

• ChemBase编号: 551805
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C13H16N2O4/c1-8-2-3-9(11(16)6-8)12(17)15-5-4-14-10(7-15)13(18)19/h2-3,6,10,14,16H,4-5,7H2,1H3,(H,18,19)
• InChIKey: KYWWFGLBCXHNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carboxylic acid
• 别名: 4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1770408
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1820076
• LogD (pH = 7.4): -1.3538646
• Log P: -1.1800914
• 摩尔折射率: 68.5372 cm^3
• 极化性: 26.116417 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.95
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2