3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 339299
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: C(C(=O)N1CCN(c2nc(cnc2C)C)CC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1nc(C)cnc1C)CCc1ccccc1
• InChI: InChI=1S/C24H32N6O2/c1-18-17-26-19(2)23(27-18)30-14-12-29(13-15-30)22(31)16-21-24(32)25-9-11-28(21)10-8-20-6-4-3-5-7-20/h3-7,17,21H,8-16H2,1-2H3,(H,25,32)
• InChIKey: JUTDKLKZAMYFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one
• 别名: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-4-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.069179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7079333
• LogD (pH = 7.4): 0.5471914
• Log P: 0.6539503
• 摩尔折射率: 124.0664 cm^3
• 极化性: 47.313736 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.04
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6