4-[2-chloro-5-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 493881
• 分子式: C13H12ClF3N2O3
• 平均质量: 336.6941896
• 单一同位素质量: 336.04885459
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H12ClF3N2O3/c14-9-2-1-7(13(15,16)17)5-8(9)11(20)19-4-3-18-10(6-19)12(21)22/h1-2,5,10,18H,3-4,6H2,(H,21,22)
• InChIKey: NBHPSVMFGKQRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-5-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-chloro-5-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid
• 别名: 4-[2-chloro-5-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1061542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5602696
• LogD (pH = 7.4): -0.67838544
• Log P: -0.55898494
• 摩尔折射率: 72.2936 cm^3
• 极化性: 27.019922 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -5.26
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2