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

• ChemBase编号: 788696
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1c(N2CC3N(CC2)CCNC3=O)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C16H24N6O2/c23-12-2-6-21(7-3-12)14-1-4-18-16(19-14)22-10-9-20-8-5-17-15(24)13(20)11-22/h1,4,12-13,23H,2-3,5-11H2,(H,17,24)
• InChIKey: WJMHLHFSRJVTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.615073
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1101503
• LogD (pH = 7.4): -0.38435736
• Log P: -0.36060598
• 摩尔折射率: 92.1932 cm^3
• 极化性: 34.12913 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.09
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 2