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

• ChemBase编号: 394080
• 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)CN1C(c2cc(OC)ccc2)CCCC1)c1cscc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C21H24N2O2S/c1-15-19(22-21(25-15)17-9-11-26-14-17)13-23-10-4-3-8-20(23)16-6-5-7-18(12-16)24-2/h5-7,9,11-12,14,20H,3-4,8,10,13H2,1-2H3
• InChIKey: JEGBYQFSAPDPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-(3-methoxyphenyl)-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): 2.3050368
• LogD (pH = 7.4): 3.9891596
• Log P: 4.4197145
• 摩尔折射率: 115.033 cm^3
• 极化性: 40.967537 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -3.92
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4