4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

• ChemBase编号: 340441
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: N1(C(C(=O)NCC1)Cc1nc[nH]c1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H18FN5O2/c19-11-1-2-15-14(5-11)17(25)7-13(23-15)9-24-4-3-21-18(26)16(24)6-12-8-20-10-22-12/h1-2,5,7-8,10,16H,3-4,6,9H2,(H,20,22)(H,21,26)(H,23,25)
• InChIKey: RJVIZZQUTZWXOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.944057
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.012892576
• LogD (pH = 7.4): 0.79597366
• Log P: 0.85254157
• 摩尔折射率: 92.5215 cm^3
• 极化性: 36.673687 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4