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

• ChemBase编号: 331995
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(onc1CC1CCN(CC1)C)C(Oc1ccccc1)CC
• Canonical SMILES: CCC(c1onc(n1)CC1CCN(CC1)C)Oc1ccccc1
• InChI: InChI=1S/C18H25N3O2/c1-3-16(22-15-7-5-4-6-8-15)18-19-17(20-23-18)13-14-9-11-21(2)12-10-14/h4-8,14,16H,3,9-13H2,1-2H3
• InChIKey: MPDRQOGWDAUXLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46827644
• LogD (pH = 7.4): 2.1785958
• Log P: 3.6351779
• 摩尔折射率: 91.0206 cm^3
• 极化性: 34.837376 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: 3.13
• LOG S: -3.17
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6