2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}acetamide

• ChemBase编号: 673535
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: N1(C(CC(=O)N)CCCC1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H20FN3O2/c18-11-4-5-15-14(7-11)16(22)8-12(20-15)10-21-6-2-1-3-13(21)9-17(19)23/h4-5,7-8,13H,1-3,6,9-10H2,(H2,19,23)(H,20,22)
• InChIKey: VNCDHTIWSGHZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}acetamide
• IUPAC传统名: 2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}acetamide
• 别名: 2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.992737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3165958
• LogD (pH = 7.4): 1.3542873
• Log P: 1.8110924
• 摩尔折射率: 84.6155 cm^3
• 极化性: 33.93231 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.85
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4