4-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-1-methylpiperazin-2-one

• ChemBase编号: 684526
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CC(=O)N(CC2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C19H18FN5O2/c1-24-8-9-25(12-18(24)26)17-7-4-14(11-21-17)19-22-16(23-27-19)10-13-2-5-15(20)6-3-13/h2-7,11H,8-10,12H2,1H3
• InChIKey: KNGUSLPVKZLBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-1-methylpiperazin-2-one
• IUPAC传统名: 4-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-1-methylpiperazin-2-one
• 别名: 4-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• 极化性: 36.70351 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.545815
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8672483
• LogD (pH = 7.4): 2.9340687
• Log P: 2.9349942
• 摩尔折射率: 109.6548 cm^3

Provided by Chembridge

• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.58