1-[(3-fluorophenyl)methyl]-4-(3-methoxypyrazin-2-yl)piperazin-2-one

• ChemBase编号: 389644
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: N1(c2c(nccn2)OC)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1nccnc1N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O2/c1-23-16-15(18-5-6-19-16)21-8-7-20(14(22)11-21)10-12-3-2-4-13(17)9-12/h2-6,9H,7-8,10-11H2,1H3
• InChIKey: LRUJRSVSKULBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(3-methoxypyrazin-2-yl)piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(3-methoxypyrazin-2-yl)piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-(3-methoxy-2-pyrazinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.458883
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4911888
• LogD (pH = 7.4): 1.491231
• Log P: 1.4912316
• 摩尔折射率: 83.8232 cm^3
• 极化性: 31.199986 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4