1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-3-(3-methylphenyl)piperidine

• ChemBase编号: 400628
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(oc(nn1)C1CCC1)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C18H23N3O/c1-13-5-2-8-15(11-13)16-9-4-10-21(12-16)18-20-19-17(22-18)14-6-3-7-14/h2,5,8,11,14,16H,3-4,6-7,9-10,12H2,1H3
• InChIKey: XJGMJXDVHVLBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-3-(3-methylphenyl)piperidine
• IUPAC传统名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-3-(3-methylphenyl)piperidine
• 别名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-3-(3-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.956973
• LogD (pH = 7.4): 3.9569733
• Log P: 3.9569733
• 摩尔折射率: 89.0762 cm^3
• 极化性: 32.890064 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3