2-(piperidine-1-carbonyl)-6-[4-(trifluoromethoxy)phenyl]pyrazine

• ChemBase编号: 528842
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: c1(C(=O)N2CCCCC2)nc(c2ccc(OC(F)(F)F)cc2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)c1ccc(cc1)OC(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)25-13-6-4-12(5-7-13)14-10-21-11-15(22-14)16(24)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2
• InChIKey: NNYYEZKTESECPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-1-carbonyl)-6-[4-(trifluoromethoxy)phenyl]pyrazine
• IUPAC传统名: 2-(piperidine-1-carbonyl)-6-[4-(trifluoromethoxy)phenyl]pyrazine
• 别名: 2-(piperidin-1-ylcarbonyl)-6-[4-(trifluoromethoxy)phenyl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5362968
• LogD (pH = 7.4): 3.536297
• Log P: 3.536297
• 摩尔折射率: 80.2205 cm^3
• 极化性: 32.563126 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.18
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4