3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-(piperidin-1-yl)propan-1-one

• ChemBase编号: 332041
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(oc(n1)CCC(=O)N1CCCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-21(25-15-5-2-6-16-25)14-13-20-23-24-22(27-20)19-11-9-18(10-12-19)17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-16H2
• InChIKey: OJCWEURHNGOWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-(piperidin-1-yl)propan-1-one
• 别名: 1-{3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0653841
• LogD (pH = 7.4): 3.0653844
• Log P: 3.0653844
• 摩尔折射率: 116.313 cm^3
• 极化性: 41.899323 Å^3
• 极化表面积: 59.23 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: 2.14
• LOG S: -5.11
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5