methyl 2-[3-oxo-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperazin-2-yl]acetate

• ChemBase编号: 859230
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)OC)c1c2NCCCc2ccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C17H21N3O4/c1-24-14(21)10-13-16(22)19-8-9-20(13)17(23)12-6-2-4-11-5-3-7-18-15(11)12/h2,4,6,13,18H,3,5,7-10H2,1H3,(H,19,22)
• InChIKey: AVSDOZVDOFQEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-oxo-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[3-oxo-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperazin-2-yl]acetate
• 别名: methyl [3-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)piperazin-2-yl]acetate

理论计算性质

JChem

• Acid pKa: 13.904519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67313623
• LogD (pH = 7.4): 0.67449427
• Log P: 0.67451173
• 摩尔折射率: 89.1671 cm^3
• 极化性: 33.223988 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.79
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4