2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase编号: 416848
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H24N6O/c1-16-21-10-13-24(16)12-9-19-4-2-3-11-26(19)20(27)17-5-7-18(8-6-17)25-14-22-23-15-25/h5-8,10,13-15,19H,2-4,9,11-12H2,1H3
• InChIKey: FOHPSIDRCVMSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.061029665
• LogD (pH = 7.4): 0.82908964
• Log P: 1.0740356
• 摩尔折射率: 116.1532 cm^3
• 极化性: 39.69919 Å^3
• 极化表面积: 68.84 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: 0.45
• LOG S: -2.24
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5