2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 388894
• 分子式: C25H27FN4O3
• 平均质量: 450.5052832
• 单一同位素质量: 450.20671896
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C
• InChI: InChI=1S/C25H27FN4O3/c1-29(16-18-8-9-22(33-2)24-20(18)7-4-10-27-24)23(31)14-21-25(32)28-11-12-30(21)15-17-5-3-6-19(26)13-17/h3-10,13,21H,11-12,14-16H2,1-2H3,(H,28,32)
• InChIKey: PZVHZGCOHHZDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(8-methoxy-5-quinolinyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.439898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5242418
• LogD (pH = 7.4): 2.0587142
• Log P: 2.0723548
• 摩尔折射率: 122.7936 cm^3
• 极化性: 48.491425 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -1.15
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6