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

• ChemBase编号: 586182
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C18H22N4O4/c1-19-16(23)9-15-18(25)20-5-6-22(15)10-12-7-11-8-13(26-2)3-4-14(11)21-17(12)24/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,23)(H,20,25)(H,21,24)
• InChIKey: DXCMTIIJBZLUAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.885447
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9691116
• LogD (pH = 7.4): 0.1901613
• Log P: 0.2723958
• 摩尔折射率: 95.3623 cm^3
• 极化性: 38.01482 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.38
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5