3-{4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 780692
• 分子式: C15H16ClFN4O
• 平均质量: 322.7651432
• 单一同位素质量: 322.09966705
• SMILES: c1(N2CCN(Cc3cc(c(cc3)Cl)F)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Clc1ccc(cc1F)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C15H16ClFN4O/c16-12-2-1-11(9-13(12)17)10-20-5-7-21(8-6-20)14-15(22)19-4-3-18-14/h1-4,9H,5-8,10H2,(H,19,22)
• InChIKey: OSADXPCZSYEFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-[4-(4-chloro-3-fluorobenzyl)piperazin-1-yl]pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76991576
• LogD (pH = 7.4): 1.6460907
• Log P: 1.6842082
• 摩尔折射率: 83.2174 cm^3
• 极化性: 31.418552 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3