methyl 2-[4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate

• ChemBase编号: 540068
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H18FN3O4/c1-11-17(24)21(10-15(23)26-2)8-9-22(11)18(25)14-7-6-12-4-3-5-13(19)16(12)20-14/h3-7,11H,8-10H2,1-2H3
• InChIKey: XLTQNNXRAQATIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate
• 别名: methyl {4-[(8-fluoroquinolin-2-yl)carbonyl]-3-methyl-2-oxopiperazin-1-yl}acetate

理论计算性质

JChem

• Acid pKa: 19.517973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0969546
• LogD (pH = 7.4): 1.0969547
• Log P: 1.0969547
• 摩尔折射率: 89.7743 cm^3
• 极化性: 35.48804 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4