1-[2-(piperazin-1-yl)acetyl]pyrrolidin-2-one; trifluoroacetic acid

• ChemBase编号: 279088
• 分子式: C12H18F3N3O4
• 平均质量: 325.2842296
• 单一同位素质量: 325.12494073
• SMILES: N1(C(=O)CN2CCNCC2)C(=O)CCC1.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(N1CCCC1=O)CN1CCNCC1
• InChI: InChI=1S/C10H17N3O2.C2HF3O2/c14-9-2-1-5-13(9)10(15)8-12-6-3-11-4-7-12;3-2(4,5)1(6)7/h11H,1-8H2;(H,6,7)
• InChIKey: ROOQQKWALRIWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperazin-1-yl)acetyl]pyrrolidin-2-one; trifluoroacetic acid
• IUPAC传统名: 1-[2-(piperazin-1-yl)acetyl]pyrrolidin-2-one; trifluoroacetic acid
• 别名: 1-[2-(piperazin-1-yl)acetyl]pyrrolidin-2-one; 2,2,2-trifluoroacetic acid

登记号

• MDL号: MFCD20233590
• PubChem SID: 164334998
• PubChem CID: 54595132

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 19.21116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.262422
• LogD (pH = 7.4): -2.760442
• Log P: -1.2354308
• 摩尔折射率: 56.0082 cm^3
• 极化性: 22.049286 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3

分子性质

理化性质

• 熔点: 138 - 140°C
• 疏水性(logP): 0.0060

产品相关信息

• 纯度: 95%