ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1H-indazole-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 708668
• 分子式: C23H23F2N3O3
• 平均质量: 427.4438264
• 单一同位素质量: 427.17074805
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c2c1cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H23F2N3O3/c1-2-31-22(30)23(13-15-8-9-16(24)12-18(15)25)10-5-11-28(14-23)21(29)20-17-6-3-4-7-19(17)26-27-20/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3,(H,26,27)
• InChIKey: FWTGMWJIQHXWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1H-indazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1H-indazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(1H-indazol-3-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.197685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.131653
• LogD (pH = 7.4): 4.1309867
• Log P: 4.1316614
• 摩尔折射率: 111.9483 cm^3
• 极化性: 43.044144 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.16
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4