3-ethyl-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-ol

• ChemBase编号: 361446
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-2-18(24)8-5-9-22(12-18)17(23)15-10-13(20-21-15)11-25-16-7-4-3-6-14(16)19/h3-4,6-7,10,24H,2,5,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: VBJYOUKIUSYDCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1693268
• LogD (pH = 7.4): 2.1684568
• Log P: 2.169339
• 摩尔折射率: 92.0806 cm^3
• 极化性: 34.59809 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.08
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5