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

• ChemBase编号: 466265
• 分子式: C23H29FN6O2
• 平均质量: 440.5137632
• 单一同位素质量: 440.23360242
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1nc(C)cnc1C)Cc1ccccc1F
• InChI: InChI=1S/C23H29FN6O2/c1-16-14-26-17(2)22(27-16)29-11-9-28(10-12-29)21(31)13-20-23(32)25-7-8-30(20)15-18-5-3-4-6-19(18)24/h3-6,14,20H,7-13,15H2,1-2H3,(H,25,32)
• InChIKey: RYVSREKBWDJKNX-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-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-4-(2-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.286822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10534402
• LogD (pH = 7.4): 0.49971673
• Log P: 0.507991
• 摩尔折射率: 119.5278 cm^3
• 极化性: 45.2415 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: 1.74
• LOG S: -2.72
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5