1-[(3-fluorophenyl)methyl]-4-(6-methylquinolin-4-yl)piperazin-2-one

• ChemBase编号: 722294
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: N1(c2c3c(ncc2)ccc(c3)C)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C21H20FN3O/c1-15-5-6-19-18(11-15)20(7-8-23-19)24-9-10-25(21(26)14-24)13-16-3-2-4-17(22)12-16/h2-8,11-12H,9-10,13-14H2,1H3
• InChIKey: JFHXLBLLUIVWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(6-methylquinolin-4-yl)piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(6-methylquinolin-4-yl)piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-(6-methyl-4-quinolinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.516933
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2469974
• LogD (pH = 7.4): 2.8780398
• Log P: 3.5664086
• 摩尔折射率: 100.0093 cm^3
• 极化性: 38.76587 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3