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

• ChemBase编号: 533991
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c25-18-12-21-19(26)17-14-23(10-11-24(17)18)20(27)16-6-4-15(5-7-16)13-22-8-2-1-3-9-22/h4-7,17H,1-3,8-14H2,(H,21,26)
• InChIKey: LTLALCUECIUIMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.007708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2267485
• LogD (pH = 7.4): -1.6081656
• Log P: -0.05498287
• 摩尔折射率: 101.9255 cm^3
• 极化性: 38.87832 Å^3
• 极化表面积: 72.96 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: 0.97
• LOG S: -2.73
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3