4-(2-fluorophenoxy)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 860976
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)Oc1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O2/c1-3-6-14-13-17(22(2)21-14)19(24)23-11-9-15(10-12-23)25-18-8-5-4-7-16(18)20/h4-5,7-8,13,15H,3,6,9-12H2,1-2H3
• InChIKey: RNWRHSRFXWIPTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6903977
• LogD (pH = 7.4): 2.6904862
• Log P: 2.6904871
• 摩尔折射率: 105.7307 cm^3
• 极化性: 35.619396 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: 1.9
• LOG S: -3.34
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5