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

• ChemBase编号: 516587
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2ccccc2)CCC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)OCc1ccccc1)c1sccc1C
• InChI: InChI=1S/C22H26N2O2S/c1-16-10-12-27-21(16)22-23-20(17(2)26-22)14-24-11-6-9-19(13-24)25-15-18-7-4-3-5-8-18/h3-5,7-8,10,12,19H,6,9,11,13-15H2,1-2H3
• InChIKey: FVRQBPGJIVODHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7106578
• LogD (pH = 7.4): 4.2999153
• Log P: 4.595969
• 摩尔折射率: 119.8376 cm^3
• 极化性: 42.746883 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.01
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6