3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine

• ChemBase编号: 624982
• 分子式: C23H23F2N3O
• 平均质量: 395.4450264
• 单一同位素质量: 395.18091881
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C23H23F2N3O/c24-20-7-2-8-21(25)19(20)10-9-16-4-3-13-28(15-16)23(29)18-6-1-5-17(14-18)22-26-11-12-27-22/h1-2,5-8,11-12,14,16H,3-4,9-10,13,15H2,(H,26,27)
• InChIKey: AIRRGXKFMUKZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.624125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0369086
• LogD (pH = 7.4): 4.672719
• Log P: 4.7012224
• 摩尔折射率: 119.3296 cm^3
• 极化性: 41.23688 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.48
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5