2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetic acid

• ChemBase编号: 682648
• 分子式: C14H15F3N2O3
• 平均质量: 316.2757096
• 单一同位素质量: 316.10347701
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O3/c15-14(16,17)10-4-2-1-3-9(10)8-19-6-5-18-13(22)11(19)7-12(20)21/h1-4,11H,5-8H2,(H,18,22)(H,20,21)
• InChIKey: HXZQYLXRUWVESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetic acid
• IUPAC传统名: (3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetic acid
• 别名: {3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4197037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4413757
• LogD (pH = 7.4): -1.6971998
• Log P: -0.32493728
• 摩尔折射率: 71.9382 cm^3
• 极化性: 27.003777 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.06
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5