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

• ChemBase编号: 554327
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O3/c1-28-20-8-3-9-21(13-20)29-16-18-6-4-10-27(14-18)15-23-25-22(26-30-23)12-17-5-2-7-19(24)11-17/h2-3,5,7-9,11,13,18H,4,6,10,12,14-16H2,1H3
• InChIKey: YPOPPKSYZCWTRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8469586
• LogD (pH = 7.4): 4.1459565
• Log P: 4.266548
• 摩尔折射率: 113.2731 cm^3
• 极化性: 42.939346 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.15
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7