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

• ChemBase编号: 493935
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(nc(on1)CN1CC(COc2cc(OC)ccc2)CCC1)c1sccc1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C20H23N3O3S/c1-24-16-6-2-7-17(11-16)25-14-15-5-3-9-23(12-15)13-19-21-20(22-26-19)18-8-4-10-27-18/h2,4,6-8,10-11,15H,3,5,9,12-14H2,1H3
• InChIKey: HMMFJSDNWNXCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1967468
• LogD (pH = 7.4): 3.6225045
• Log P: 3.7964306
• 摩尔折射率: 116.0114 cm^3
• 极化性: 40.87655 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.51
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6