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

• ChemBase编号: 357937
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC2)n(ncc1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccnn1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c1-3-27-19(26)20(13-15-5-7-16(21)8-6-15)10-4-12-24(14-20)18(25)17-9-11-22-23(17)2/h5-9,11H,3-4,10,12-14H2,1-2H3
• InChIKey: YXLRYMMSZKUHDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6278934
• LogD (pH = 7.4): 2.6279082
• Log P: 2.6279085
• 摩尔折射率: 110.8697 cm^3
• 极化性: 37.657055 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.28
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4