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

• ChemBase编号: 315638
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C19H26N4O3/c1-26-17-5-3-2-4-15(17)21-8-6-14(7-9-21)22-10-11-23-16(13-22)19(25)20-12-18(23)24/h2-5,14,16H,6-13H2,1H3,(H,20,25)
• InChIKey: WUWDFCORBXEXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.357744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3108308
• LogD (pH = 7.4): -0.61700076
• Log P: -0.16755947
• 摩尔折射率: 98.7119 cm^3
• 极化性: 37.86393 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.05
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3