2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 330841
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H19FN4O3/c1-19-16(24)8-14-17(25)20-4-5-22(14)9-11-7-15(23)12-6-10(18)2-3-13(12)21-11/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,19,24)(H,20,25)(H,21,23)
• InChIKey: YNNOVMYRIOTMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

Provided by Chembridge

• Log P: -0.38
• LOG S: -2.71
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 88.2798 cm^3
• 极化性: 35.177586 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.940136
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.02781764
• LogD (pH = 7.4): 0.05726012
• Log P: 0.059783343