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

• ChemBase编号: 328374
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1c(onc1CC1CC1)CN1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1OCC1CCCN(C1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H24FN3O2/c20-16-5-1-2-6-17(16)24-13-15-4-3-9-23(11-15)12-19-21-18(22-25-19)10-14-7-8-14/h1-2,5-6,14-15H,3-4,7-13H2
• InChIKey: RSXWFIYARZHYGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2461655
• LogD (pH = 7.4): 3.4663897
• Log P: 3.5632205
• 摩尔折射率: 94.0623 cm^3
• 极化性: 35.639584 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: 3.2
• LOG S: -3.69
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7