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

• ChemBase编号: 409392
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)c1oc(c(n1)CN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C21H25FN4O/c1-16-20(24-21(27-16)17-6-4-7-18(22)14-17)15-25-11-3-2-8-19(25)9-13-26-12-5-10-23-26/h4-7,10,12,14,19H,2-3,8-9,11,13,15H2,1H3
• InChIKey: WBOFYJJSTAOEJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.731721
• LogD (pH = 7.4): 2.4989598
• Log P: 3.5047133
• 摩尔折射率: 124.9256 cm^3
• 极化性: 39.850285 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.14
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6