ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 777915
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(Cl)ccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClN3O3/c1-4-29-21(28)22(13-16-7-5-8-17(23)11-16)9-6-10-26(14-22)20(27)19-12-18(15(2)3)24-25-19/h5,7-8,11-12,15H,4,6,9-10,13-14H2,1-3H3,(H,24,25)
• InChIKey: LHBAWIVKQNDLPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.721884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.340341
• LogD (pH = 7.4): 4.338452
• Log P: 4.3404675
• 摩尔折射率: 114.035 cm^3
• 极化性: 43.51559 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: 4.9
• LOG S: -4.42
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4