1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(2-fluorophenoxymethyl)piperidine

• ChemBase编号: 466153
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c1-3-23-14(2)11-17(21-23)19(24)22-10-6-7-15(12-22)13-25-18-9-5-4-8-16(18)20/h4-5,8-9,11,15H,3,6-7,10,12-13H2,1-2H3
• InChIKey: RNKDXSXYLWLJGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9383848
• LogD (pH = 7.4): 2.9383886
• Log P: 2.9383886
• 摩尔折射率: 106.2793 cm^3
• 极化性: 35.623524 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.71
• LOG S: -3.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5