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

• ChemBase编号: 397536
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(onc1CC1CCN(CC1)CCC)c1ccc(C#N)cc1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1ccc(cc1)C#N
• InChI: InChI=1S/C18H22N4O/c1-2-9-22-10-7-14(8-11-22)12-17-20-18(23-21-17)16-5-3-15(13-19)4-6-16/h3-6,14H,2,7-12H2,1H3
• InChIKey: OBZNUGXKGCAWBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21007676
• LogD (pH = 7.4): 1.6514657
• Log P: 3.6692793
• 摩尔折射率: 101.6957 cm^3
• 极化性: 34.83948 Å^3
• 极化表面积: 65.95 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: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.74
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5