8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 728703
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CC3N(CC1)CCNC3=O)c2)C(F)(F)F
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O2/c17-16(18,19)15-21-10-2-1-9(7-11(10)22-15)14(26)24-6-5-23-4-3-20-13(25)12(23)8-24/h1-2,7,12H,3-6,8H2,(H,20,25)(H,21,22)
• InChIKey: QWZMSILXRBMIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 8.733888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5411955
• LogD (pH = 7.4): 0.5772166
• Log P: 0.5951575
• 摩尔折射率: 85.9211 cm^3
• 极化性: 32.826416 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.54
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2