ethyl 3-[(2,4-difluorophenyl)methyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 865439
• 分子式: C23H24F2N4O3
• 平均质量: 442.4584664
• 单一同位素质量: 442.18164709
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)nc2n1cccn2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H24F2N4O3/c1-3-32-21(31)23(13-16-6-7-17(24)12-18(16)25)8-4-10-28(14-23)20(30)19-15(2)27-22-26-9-5-11-29(19)22/h5-7,9,11-12H,3-4,8,10,13-14H2,1-2H3
• InChIKey: BYVWTRAEJXQCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-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): 2.3080938
• LogD (pH = 7.4): 2.3081686
• Log P: 2.3081696
• 摩尔折射率: 115.5058 cm^3
• 极化性: 42.66781 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: 3.11
• LOG S: -4.26
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4