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

• ChemBase编号: 655263
• 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)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-18-12-21-20(27)17-13-23(10-11-24(17)18)19(26)14-22-8-6-16(7-9-22)15-4-2-1-3-5-15/h1-5,16-17H,6-14H2,(H,21,27)
• InChIKey: DPDYISQLYPMKRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.383904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8685539
• LogD (pH = 7.4): -1.1261562
• Log P: -0.5382325
• 摩尔折射率: 100.7849 cm^3
• 极化性: 39.020885 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: 1.78
• LOG S: -3.42
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3