1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4,4-dimethylpiperidine

• ChemBase编号: 499071
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CCC(CC1)(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCC(CC1)(C)C
• InChI: InChI=1S/C18H22FN3O2/c1-18(2)6-8-22(9-7-18)17(23)16-11-14(20-21-16)12-24-15-5-3-4-13(19)10-15/h3-5,10-11H,6-9,12H2,1-2H3,(H,20,21)
• InChIKey: WIAUFWLYNUXTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4,4-dimethylpiperidine
• IUPAC传统名: 1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4,4-dimethylpiperidine
• 别名: 1-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4,4-dimethylpiperidine

理论计算性质

JChem

• Acid pKa: 10.084087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0281975
• LogD (pH = 7.4): 3.0273337
• Log P: 3.02821
• 摩尔折射率: 90.5806 cm^3
• 极化性: 33.939224 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.36
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4