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

• ChemBase编号: 337892
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCC(Oc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C22H26N2O3S/c1-15-8-9-21(28-15)22-23-18(16(2)26-22)14-24-12-10-17(11-13-24)27-20-7-5-4-6-19(20)25-3/h4-9,17H,10-14H2,1-3H3
• InChIKey: LAFOIWZBUPFRRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.460761
• LogD (pH = 7.4): 3.8986983
• Log P: 4.0798864
• 摩尔折射率: 121.4328 cm^3
• 极化性: 43.416447 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.81
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5