4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine

• ChemBase编号: 748043
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(noc1C)CC1CCN(CC(c2ccccc2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C18H25N3O/c1-14(17-6-4-3-5-7-17)13-21-10-8-16(9-11-21)12-18-19-15(2)22-20-18/h3-7,14,16H,8-13H2,1-2H3
• InChIKey: ZJSIXWGINBVFMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.030419687
• LogD (pH = 7.4): 1.4311633
• Log P: 3.5103745
• 摩尔折射率: 89.8798 cm^3
• 极化性: 34.00821 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.89
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5