N-[4-fluoro-3-(trifluoromethyl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 555359
• 分子式: C15H16F4N4O2
• 平均质量: 360.3067528
• 单一同位素质量: 360.12093865
• SMILES: C12CN(C(=O)Nc3cc(C(F)(F)F)c(cc3)F)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C15H16F4N4O2/c16-11-2-1-9(7-10(11)15(17,18)19)21-14(25)23-6-5-22-4-3-20-13(24)12(22)8-23/h1-2,7,12H,3-6,8H2,(H,20,24)(H,21,25)
• InChIKey: LSSGXOLCQKXBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-[4-fluoro-3-(trifluoromethyl)phenyl]-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4515295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0440028
• LogD (pH = 7.4): 1.12641
• Log P: 1.1275809
• 摩尔折射率: 82.2111 cm^3
• 极化性: 29.75445 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1