1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 481294
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-3-17-13(2)18(22-21-17)19(24)23-10-4-5-14(11-23)12-25-16-8-6-15(20)7-9-16/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22)
• InChIKey: YIHUKMKHZRGXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-[(4-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.710792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1377077
• LogD (pH = 7.4): 3.1377993
• Log P: 3.1378214
• 摩尔折射率: 95.6741 cm^3
• 极化性: 35.622772 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.8
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5