8-[6-(piperidin-1-yl)pyrimidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 625941
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: C12CN(c3cc(N4CCCCC4)ncn3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C16H24N6O/c23-16-13-11-22(9-8-20(13)7-4-17-16)15-10-14(18-12-19-15)21-5-2-1-3-6-21/h10,12-13H,1-9,11H2,(H,17,23)
• InChIKey: LORWRWLSBNDPJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5920105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17597252
• LogD (pH = 7.4): 1.0144755
• Log P: 1.0873721
• 摩尔折射率: 90.9784 cm^3
• 极化性: 33.475384 Å^3
• 极化表面积: 64.6 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: 2.27
• LOG S: -3.44
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2