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

• ChemBase编号: 499022
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1nc(C)cnc1C)Cc1ccccc1
• InChI: InChI=1S/C23H30N6O2/c1-17-15-25-18(2)22(26-17)28-12-10-27(11-13-28)21(30)14-20-23(31)24-8-9-29(20)16-19-6-4-3-5-7-19/h3-7,15,20H,8-14,16H2,1-2H3,(H,24,31)
• InChIKey: PEIFNBDQBFBAKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.981947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.73043174
• LogD (pH = 7.4): 0.30659246
• Log P: 0.36528906
• 摩尔折射率: 119.3114 cm^3
• 极化性: 45.54797 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.45
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5