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

• ChemBase编号: 654947
• 分子式: C24H28F2N2O3
• 平均质量: 430.4875264
• 单一同位素质量: 430.20679921
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H28F2N2O3/c1-3-31-23(30)24(14-19-7-8-20(25)13-22(19)26)11-4-12-28(16-24)15-18-5-9-21(10-6-18)27-17(2)29/h5-10,13H,3-4,11-12,14-16H2,1-2H3,(H,27,29)
• InChIKey: HHSOQDQRHHRNMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5428854
• LogD (pH = 7.4): 3.3112612
• Log P: 4.303864
• 摩尔折射率: 116.8391 cm^3
• 极化性: 44.122005 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -4.6
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6