2-methyl-8-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 468934
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cc(n3cnnc3)ccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H20N6O2/c1-20-5-6-21-7-8-22(10-15(21)17(20)25)16(24)13-3-2-4-14(9-13)23-11-18-19-12-23/h2-4,9,11-12,15H,5-8,10H2,1H3
• InChIKey: PZSPMYIPHJIGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-[3-(1,2,4-triazol-4-yl)benzoyl]-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-[3-(4H-1,2,4-triazol-4-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.01
• LOG S: -2.98
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.0137595
• LogD (pH = 7.4): -0.9214187
• Log P: -0.92010516
• 摩尔折射率: 104.621 cm^3
• 极化性: 35.39691 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.71283
• 质子受体: 5
• 质子供体: 0