4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

• ChemBase编号: 443836
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: C(=O)(c1c(c2c(nc1)ccc(c2)F)O)N1C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C18H16FN5O3/c19-10-1-2-14-12(5-10)16(25)13(8-22-14)18(27)24-4-3-21-17(26)15(24)6-11-7-20-9-23-11/h1-2,5,7-9,15H,3-4,6H2,(H,20,23)(H,21,26)(H,22,25)
• InChIKey: ILBXNTPODXIUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• 别名: 4-[(6-fluoro-4-hydroxyquinolin-3-yl)carbonyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 8.897895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.009004166
• LogD (pH = 7.4): 0.67144823
• Log P: 0.7776653
• 摩尔折射率: 93.3728 cm^3
• 极化性: 36.204666 Å^3
• 极化表面积: 111.21 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: 5
• 质子供体: 3
• Log P: -0.14
• LOG S: -3.08
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3