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

• ChemBase编号: 328260
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(noc1C)C1CCN(C(=O)c2ccc(c3ccc(cc3)C)cc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-3-5-17(6-4-15)18-7-9-20(10-8-18)22(26)25-13-11-19(12-14-25)21-23-16(2)27-24-21/h3-10,19H,11-14H2,1-2H3
• InChIKey: GQTYFHLTYQZZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[4-(4-methylphenyl)benzoyl]piperidine
• IUPAC传统名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[4-(4-methylphenyl)benzoyl]piperidine
• 别名: 1-[(4'-methylbiphenyl-4-yl)carbonyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1372924
• LogD (pH = 7.4): 4.137293
• Log P: 4.137293
• 摩尔折射率: 106.5846 cm^3
• 极化性: 40.814182 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.05
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3