N-cyclopropyl-1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 727433
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)NC1CC1
• InChI: InChI=1S/C18H19FN4O3/c19-10-1-4-14-12(7-10)13(8-16(24)22-14)18(26)23-6-5-20-9-15(23)17(25)21-11-2-3-11/h1,4,7-8,11,15,20H,2-3,5-6,9H2,(H,21,25)(H,22,24)
• InChIKey: TZJLNSXOOAGNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(6-fluoro-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.487344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6642071
• LogD (pH = 7.4): -0.25870365
• Log P: -0.092349775
• 摩尔折射率: 93.6258 cm^3
• 极化性: 34.955856 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: -0.25
• LOG S: -2.91
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3