4-{2-[3,5-bis(trifluoromethyl)phenyl]acetyl}piperazine-2-carboxylic acid

• ChemBase编号: 566333
• 分子式: C15H14F6N2O3
• 平均质量: 384.2736792
• 单一同位素质量: 384.09086164
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H14F6N2O3/c16-14(17,18)9-3-8(4-10(6-9)15(19,20)21)5-12(24)23-2-1-22-11(7-23)13(25)26/h3-4,6,11,22H,1-2,5,7H2,(H,25,26)
• InChIKey: AFHZYEXMFIJUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3,5-bis(trifluoromethyl)phenyl]acetyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{2-[3,5-bis(trifluoromethyl)phenyl]acetyl}piperazine-2-carboxylic acid
• 别名: 4-{[3,5-bis(trifluoromethyl)phenyl]acetyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1531687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30564356
• LogD (pH = 7.4): -0.42355147
• Log P: -0.30441374
• 摩尔折射率: 77.5139 cm^3
• 极化性: 28.54013 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: 2.07
• LOG S: -5.84
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3