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

• ChemBase编号: 504906
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(nc(c(o1)C)CN1C(CCn2nccc2)CCCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cccn1)c1cscc1
• InChI: InChI=1S/C19H24N4OS/c1-15-18(21-19(24-15)16-7-12-25-14-16)13-22-9-3-2-5-17(22)6-11-23-10-4-8-20-23/h4,7-8,10,12,14,17H,2-3,5-6,9,11,13H2,1H3
• InChIKey: MPAODTTVIMGIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[5-methyl-2-(3-thienyl)-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): 0.40723932
• LogD (pH = 7.4): 2.1778977
• Log P: 3.1424532
• 摩尔折射率: 121.815 cm^3
• 极化性: 38.864647 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: 3.53
• LOG S: -3.62
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6