3-(1-methyl-1H-imidazol-2-yl)-1-[4-(2-methylpropyl)benzoyl]piperidine

• ChemBase编号: 475895
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C2CN(C(=O)c3ccc(cc3)CC(C)C)CCC2)n(ccn1)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1C)C
• InChI: InChI=1S/C20H27N3O/c1-15(2)13-16-6-8-17(9-7-16)20(24)23-11-4-5-18(14-23)19-21-10-12-22(19)3/h6-10,12,15,18H,4-5,11,13-14H2,1-3H3
• InChIKey: LQDJRYGGXGSKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-[4-(2-methylpropyl)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-1-[4-(2-methylpropyl)benzoyl]piperidine
• 别名: 1-(4-isobutylbenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9323144
• LogD (pH = 7.4): 3.583912
• Log P: 3.6146965
• 摩尔折射率: 97.656 cm^3
• 极化性: 37.096966 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.71
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4