methyl 2-{1-[(8-hydroxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 412196
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)Cc1nc2c(O)cccc2cc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C17H19N3O4/c1-24-15(22)9-13-17(23)18-7-8-20(13)10-12-6-5-11-3-2-4-14(21)16(11)19-12/h2-6,13,21H,7-10H2,1H3,(H,18,23)
• InChIKey: KQEVIFDEMWFFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(8-hydroxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[(8-hydroxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl {1-[(8-hydroxyquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 9.315094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5525749
• LogD (pH = 7.4): 0.63962185
• Log P: 0.646242
• 摩尔折射率: 86.1136 cm^3
• 极化性: 35.05445 Å^3
• 极化表面积: 91.76 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: 2
• Log P: -0.18
• LOG S: -2.18
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5