1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2-(4-fluorophenyl)piperidine

• ChemBase编号: 586748
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-3-15-12(2)17(21-20-15)18(23)22-11-5-4-6-16(22)13-7-9-14(19)10-8-13/h7-10,16H,3-6,11H2,1-2H3,(H,20,21)
• InChIKey: UMAPVVFDNMWHKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6179466
• LogD (pH = 7.4): 3.618035
• Log P: 3.618059
• 摩尔折射率: 89.3955 cm^3
• 极化性: 33.08096 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.56
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3