1-cyclopentyl-4-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 655185
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(C(=O)CN(Cc2nc3c(c(c2)O)cccc3F)CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H22FN3O2/c20-16-7-3-6-15-17(24)10-13(21-19(15)16)11-22-8-9-23(18(25)12-22)14-4-1-2-5-14/h3,6-7,10,14H,1-2,4-5,8-9,11-12H2,(H,21,24)
• InChIKey: DEYZEZRDAAJHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.9656515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2648163
• LogD (pH = 7.4): 2.292909
• Log P: 2.2944756
• 摩尔折射率: 92.3415 cm^3
• 极化性: 36.892185 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.67
• LOG S: -3.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3