1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 478613
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C19H21FN4O/c1-13-9-17(23-25-13)18-7-2-3-8-24(18)12-15-11-21-22-19(15)14-5-4-6-16(20)10-14/h4-6,9-11,18H,2-3,7-8,12H2,1H3,(H,21,22)
• InChIKey: JPSTWVDOMSOURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.416704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0737345
• LogD (pH = 7.4): 3.5932293
• Log P: 3.8269784
• 摩尔折射率: 95.8381 cm^3
• 极化性: 36.913933 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.84
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4