8-fluoro-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}quinoline

• ChemBase编号: 540473
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1c(C(=O)N2CCN(Cc3nc(on3)C)CC2)ccc2c1c(F)ccc2
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H18FN5O2/c1-12-20-16(22-26-12)11-23-7-9-24(10-8-23)18(25)15-6-5-13-3-2-4-14(19)17(13)21-15/h2-6H,7-11H2,1H3
• InChIKey: CBGKAOBDOHGHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}quinoline
• IUPAC传统名: 8-fluoro-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}quinoline
• 别名: 8-fluoro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9470284
• LogD (pH = 7.4): 1.9621549
• Log P: 1.9623511
• 摩尔折射率: 93.9257 cm^3
• 极化性: 35.94553 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.45
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3