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

• ChemBase编号: 532381
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)C1(N3CCCCC3)CCCCC1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c24-16-13-20-17(25)15-14-21(11-12-23(15)16)18(26)19(7-3-1-4-8-19)22-9-5-2-6-10-22/h15H,1-14H2,(H,20,25)
• InChIKey: FFWUCZYWZUNYFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.540587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1818187
• LogD (pH = 7.4): -1.6404493
• Log P: 0.068362094
• 摩尔折射率: 97.1953 cm^3
• 极化性: 38.00018 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 2.21
• LOG S: -3.73
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2