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

• ChemBase编号: 607585
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H22N4O3/c1-11-3-4-14-13(7-11)16(23)8-12(21-14)10-22-6-5-20-18(25)15(22)9-17(24)19-2/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)
• InChIKey: FAVMOPDFSLEZMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.241795
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.30885416
• LogD (pH = 7.4): 0.42807052
• Log P: 0.4305028
• 摩尔折射率: 93.1046 cm^3
• 极化性: 37.25132 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.0
• LOG S: -3.01
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4