8-(1-methyl-4-phenylpiperidine-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 584092
• 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(C(=O)C1(CCN(CC1)C)c1ccccc1)C2
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C20H26N4O3/c1-22-9-7-20(8-10-22,15-5-3-2-4-6-15)19(27)23-11-12-24-16(14-23)18(26)21-13-17(24)25/h2-6,16H,7-14H2,1H3,(H,21,26)
• InChIKey: GDDYMJJFJSOESH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5584555
• LogD (pH = 7.4): -1.8568825
• Log P: -0.5244761
• 摩尔折射率: 100.8926 cm^3
• 极化性: 39.093784 Å^3
• 极化表面积: 72.96 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: 1.49
• LOG S: -3.17
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2