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

• ChemBase编号: 457054
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(noc(c1)C)C1N(Cc2c(n3nccc3)ccc(c2)F)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCCC1c1noc(c1)C)n1cccn1
• InChI: InChI=1S/C19H21FN4O/c1-14-11-17(22-25-14)19-5-2-3-9-23(19)13-15-12-16(20)6-7-18(15)24-10-4-8-21-24/h4,6-8,10-12,19H,2-3,5,9,13H2,1H3
• InChIKey: PBZJXARKPSCIOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1511226
• LogD (pH = 7.4): 3.453489
• Log P: 3.5755372
• 摩尔折射率: 95.7482 cm^3
• 极化性: 36.240025 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.46
• LOG S: -2.77
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4