ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-acetamidoacetyl)piperidine-3-carboxylate

• ChemBase编号: 541033
• 分子式: C19H24F2N2O4
• 平均质量: 382.4016664
• 单一同位素质量: 382.1704137
• SMILES: C1(CN(C(=O)CNC(=O)C)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CNC(=O)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H24F2N2O4/c1-3-27-18(26)19(10-14-5-6-15(20)9-16(14)21)7-4-8-23(12-19)17(25)11-22-13(2)24/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,22,24)
• InChIKey: ABUWSUPOOQGCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-acetamidoacetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-acetamidoacetyl)piperidine-3-carboxylate
• 别名: ethyl 1-(N-acetylglycyl)-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.252157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4632914
• LogD (pH = 7.4): 1.463286
• Log P: 1.4632915
• 摩尔折射率: 94.4382 cm^3
• 极化性: 36.214 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.67
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5