N-cyclopropyl-1-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 515691
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)NC1CC1
• InChI: InChI=1S/C18H19FN4O3/c19-12-3-1-2-11-15(24)8-13(22-16(11)12)18(26)23-7-6-20-9-14(23)17(25)21-10-4-5-10/h1-3,8,10,14,20H,4-7,9H2,(H,21,25)(H,22,24)
• InChIKey: KGGMQRDWTWVPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(8-fluoro-4-oxo-1H-quinoline-2-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(8-fluoro-4-oxo-1,4-dihydro-2-quinolinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.4564342
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0789336
• LogD (pH = 7.4): -0.09178375
• Log P: -0.07079501
• 摩尔折射率: 94.6714 cm^3
• 极化性: 34.886738 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.45
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3