ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 374577
• 分子式: C20H21ClF3N3O3
• 平均质量: 443.8472496
• 单一同位素质量: 443.12235389
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClF3N3O3/c1-2-30-18(29)19(11-13-5-3-6-14(21)9-13)7-4-8-27(12-19)17(28)15-10-16(26-25-15)20(22,23)24/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H,25,26)
• InChIKey: DBHOZLMNCFYMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.338596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2286596
• LogD (pH = 7.4): 4.1831474
• Log P: 4.229274
• 摩尔折射率: 105.8438 cm^3
• 极化性: 39.31764 Å^3
• 极化表面积: 75.29 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: 4.74
• LOG S: -5.07
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4