ethyl 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 409312
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O3/c1-2-29-21(28)22(13-15-4-8-17(23)9-5-15)10-3-11-26(14-22)20(27)19-12-18(24-25-19)16-6-7-16/h4-5,8-9,12,16H,2-3,6-7,10-11,13-14H2,1H3,(H,24,25)
• InChIKey: JRZZBDSKFLXMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.686576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4152815
• LogD (pH = 7.4): 3.4132133
• Log P: 3.4153988
• 摩尔折射率: 107.6444 cm^3
• 极化性: 40.604733 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: 3.85
• LOG S: -4.75
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5