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

• ChemBase编号: 771292
• 分子式: C22H22F4N2O3
• 平均质量: 438.4152928
• 单一同位素质量: 438.15665545
• SMILES: C1(CN(C(=O)Nc2c(cc(cc2)F)F)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(cc1F)F)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H22F4N2O3/c1-2-31-20(29)22(12-14-4-5-15(23)10-17(14)25)8-3-9-28(13-22)21(30)27-19-7-6-16(24)11-18(19)26/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,27,30)
• InChIKey: SGYBWORHYDSBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2,4-difluorophenyl)carbamoyl]-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2,4-difluorophenyl)carbamoyl]-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-{[(2,4-difluorophenyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.525962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7616773
• LogD (pH = 7.4): 4.7616467
• Log P: 4.7616777
• 摩尔折射率: 107.1993 cm^3
• 极化性: 39.625362 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4