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

• ChemBase编号: 485426
• 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(COc2cc(ccc2)C)CCC1)c1cscc1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C22H26N2O2S/c1-16-5-3-7-20(11-16)25-14-18-6-4-9-24(12-18)13-21-17(2)26-22(23-21)19-8-10-27-15-19/h3,5,7-8,10-11,15,18H,4,6,9,12-14H2,1-2H3
• InChIKey: QRTGOAHQJXNXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-3-(3-methylphenoxymethyl)piperidine
• 别名: 3-[(3-methylphenoxy)methyl]-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): 2.325154
• LogD (pH = 7.4): 4.0579114
• Log P: 4.6105695
• 摩尔折射率: 119.8896 cm^3
• 极化性: 42.737873 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: 4.94
• LOG S: -5.43
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6