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

• ChemBase编号: 589563
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: c1(nc(c(o1)C)CN1CC(COc2cc(OC)ccc2)CCC1)c1cscc1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C22H26N2O3S/c1-16-21(23-22(27-16)18-8-10-28-15-18)13-24-9-4-5-17(12-24)14-26-20-7-3-6-19(11-20)25-2/h3,6-8,10-11,15,17H,4-5,9,12-14H2,1-2H3
• InChIKey: ZXYOUCOCVSIOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxymethyl)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(3-methoxyphenoxymethyl)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-[(3-methoxyphenoxy)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6944515
• LogD (pH = 7.4): 3.4173856
• Log P: 3.9394767
• 摩尔折射率: 121.3116 cm^3
• 极化性: 43.489517 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.6
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6