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

• ChemBase编号: 520207
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1OCC1CCCN(C1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN3O2/c1-17-7-2-5-11-21(17)28-16-18-8-6-12-27(14-18)15-23-25-22(26-29-23)13-19-9-3-4-10-20(19)24/h2-5,7,9-11,18H,6,8,12-16H2,1H3
• InChIKey: PWZVJNHUOVJSBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5373578
• LogD (pH = 7.4): 4.840449
• Log P: 4.962439
• 摩尔折射率: 111.8511 cm^3
• 极化性: 42.172073 Å^3
• 极化表面积: 51.39 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: 4.36
• LOG S: -4.78
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7