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

• ChemBase编号: 616976
• 分子式: C20H21FN2OS2
• 平均质量: 388.5219432
• 单一同位素质量: 388.10793352
• SMILES: c1(nc(c(o1)C)CN1CCC(Sc2ccc(F)cc2)CC1)c1cscc1
• Canonical SMILES: Fc1ccc(cc1)SC1CCN(CC1)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C20H21FN2OS2/c1-14-19(22-20(24-14)15-8-11-25-13-15)12-23-9-6-18(7-10-23)26-17-4-2-16(21)3-5-17/h2-5,8,11,13,18H,6-7,9-10,12H2,1H3
• InChIKey: UXJFTKKVKSRMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)sulfanyl]-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)sulfanyl]-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-[(4-fluorophenyl)thio]-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): 2.1423147
• LogD (pH = 7.4): 3.8453646
• Log P: 4.316025
• 摩尔折射率: 116.7397 cm^3
• 极化性: 41.151543 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.36
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5