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

• ChemBase编号: 408314
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: c1(nc(on1)CN1CC(COc2c(F)cccc2)CCC1)c1sccc1
• Canonical SMILES: Fc1ccccc1OCC1CCCN(C1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H20FN3O2S/c20-15-6-1-2-7-16(15)24-13-14-5-3-9-23(11-14)12-18-21-19(22-25-18)17-8-4-10-26-17/h1-2,4,6-8,10,14H,3,5,9,11-13H2
• InChIKey: CYKUSKHZFLSHDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6423733
• LogD (pH = 7.4): 3.9978716
• Log P: 4.1394854
• 摩尔折射率: 109.7646 cm^3
• 极化性: 38.037476 Å^3
• 极化表面积: 51.39 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: 3.96
• LOG S: -4.1
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6