8-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 784098
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C19H25FN4O2/c1-13-10-14(20)2-3-16(13)22-6-4-15(5-7-22)23-8-9-24-17(12-23)19(26)21-11-18(24)25/h2-3,10,15,17H,4-9,11-12H2,1H3,(H,21,26)
• InChIKey: CWVAXWITZAELOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.4285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5667733
• LogD (pH = 7.4): 0.15012085
• Log P: 0.6462351
• 摩尔折射率: 97.5063 cm^3
• 极化性: 36.792713 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2