2-methyl-8-[4-(trifluoromethyl)pyridin-2-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 731634
• 分子式: C14H17F3N4O
• 平均质量: 314.3061896
• 单一同位素质量: 314.13544584
• SMILES: C12C(=O)N(CCN1CCN(C2)c1cc(C(F)(F)F)ccn1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N4O/c1-19-4-5-20-6-7-21(9-11(20)13(19)22)12-8-10(2-3-18-12)14(15,16)17/h2-3,8,11H,4-7,9H2,1H3
• InChIKey: HNHIORFRJGZXOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.769804
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91736877
• LogD (pH = 7.4): 1.3336837
• Log P: 1.341867
• 摩尔折射率: 76.1435 cm^3
• 极化性: 27.765093 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.7
• LOG S: -3.8
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1