1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 482714
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H24N4O2/c1-16-19(20(23-27-16)17-8-3-2-4-9-17)21(26)25-14-6-5-10-18(25)11-15-24-13-7-12-22-24/h2-4,7-9,12-13,18H,5-6,10-11,14-15H2,1H3
• InChIKey: LURMLRMQFXCETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-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): 3.0679574
• LogD (pH = 7.4): 3.0680928
• Log P: 3.0680945
• 摩尔折射率: 115.9557 cm^3
• 极化性: 40.430088 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.26
• LOG S: -2.93
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5