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

• ChemBase编号: 517392
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2ccccc2)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)OCc1ccccc1)c1cscc1
• InChI: InChI=1S/C21H24N2O2S/c1-16-20(22-21(25-16)18-9-11-26-15-18)13-23-10-5-8-19(12-23)24-14-17-6-3-2-4-7-17/h2-4,6-7,9,11,15,19H,5,8,10,12-14H2,1H3
• InChIKey: RCWCNYJRTRFYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-1-{[5-methyl-2-(3-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): 2.04607
• LogD (pH = 7.4): 3.7029414
• Log P: 4.0858417
• 摩尔折射率: 115.0123 cm^3
• 极化性: 40.983345 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: 4.43
• LOG S: -4.62
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6