4-(5-fluoro-2-methylbenzoyl)piperazine-2-carboxylic acid

• ChemBase编号: 464089
• 分子式: C13H15FN2O3
• 平均质量: 266.2682032
• 单一同位素质量: 266.10667057
• SMILES: C(=O)(N1CC(C(=O)O)NCC1)c1c(ccc(c1)F)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C13H15FN2O3/c1-8-2-3-9(14)6-10(8)12(17)16-5-4-15-11(7-16)13(18)19/h2-3,6,11,15H,4-5,7H2,1H3,(H,18,19)
• InChIKey: LNJPXVIJOZZBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylbenzoyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-fluoro-2-methylbenzoyl)piperazine-2-carboxylic acid
• 别名: 4-(5-fluoro-2-methylbenzoyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3868272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3807819
• LogD (pH = 7.4): -1.4990358
• Log P: -1.3796192
• 摩尔折射率: 66.7727 cm^3
• 极化性: 25.216091 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -4.76
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2