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

• ChemBase编号: 460729
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1c(oc(c1CN1CC(c2[nH]ncc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1[nH]ncc1)c1cccs1
• InChI: InChI=1S/C17H20N4OS/c1-12-15(19-17(22-12)16-5-3-9-23-16)11-21-8-2-4-13(10-21)14-6-7-18-20-14/h3,5-7,9,13H,2,4,8,10-11H2,1H3,(H,18,20)
• InChIKey: ZZMVUFQEUOTACY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3654785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.042388815
• LogD (pH = 7.4): 1.7899648
• Log P: 2.3984628
• 摩尔折射率: 102.2578 cm^3
• 极化性: 35.19216 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: 2.56
• LOG S: -2.77
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4