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

• ChemBase编号: 340834
• 分子式: C20H21FN2OS
• 平均质量: 356.4569432
• 单一同位素质量: 356.13586252
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCCC1)c1cscc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C20H21FN2OS/c1-14-18(22-20(24-14)16-9-11-25-13-16)12-23-10-3-2-4-19(23)15-5-7-17(21)8-6-15/h5-9,11,13,19H,2-4,10,12H2,1H3
• InChIKey: TYIQPGTXJHULCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9002056
• LogD (pH = 7.4): 4.456244
• Log P: 4.7200875
• 摩尔折射率: 108.7862 cm^3
• 极化性: 38.101788 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: 4.98
• LOG S: -4.53
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4