1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 404302
• 分子式: C16H17ClFN3O
• 平均质量: 321.7770832
• 单一同位素质量: 321.10441808
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCC(CC1)c1ncc[nH]1)Cl)C
• InChI: InChI=1S/C16H17ClFN3O/c1-10-2-3-12(18)13(14(10)17)16(22)21-8-4-11(5-9-21)15-19-6-7-20-15/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: QDJZQDBGBAKXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0374475
• LogD (pH = 7.4): 2.7604563
• Log P: 2.8057032
• 摩尔折射率: 84.1839 cm^3
• 极化性: 31.426777 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.48
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2