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

• ChemBase编号: 468703
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: n1c(oc(c1CN1CC(c2ccccc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1ccccc1)c1cccs1
• InChI: InChI=1S/C20H22N2OS/c1-15-18(21-20(23-15)19-10-6-12-24-19)14-22-11-5-9-17(13-22)16-7-3-2-4-8-16/h2-4,6-8,10,12,17H,5,9,11,13-14H2,1H3
• InChIKey: WKEISMYEINQZEG-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-phenylpiperidine
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine
• 别名: 1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5554914
• LogD (pH = 7.4): 3.326222
• Log P: 4.2886286
• 摩尔折射率: 108.6377 cm^3
• 极化性: 38.39107 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.94
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4