ethyl 3-[(2-fluorophenyl)methyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 526226
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)nc2n1cccn2)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN4O3/c1-3-31-21(30)23(14-17-8-4-5-9-18(17)24)10-6-12-27(15-23)20(29)19-16(2)26-22-25-11-7-13-28(19)22/h4-5,7-9,11,13H,3,6,10,12,14-15H2,1-2H3
• InChIKey: VINDVLPESFBPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.165392
• LogD (pH = 7.4): 2.1654665
• Log P: 2.1654675
• 摩尔折射率: 115.2894 cm^3
• 极化性: 42.928677 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.91
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4