1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 861486
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2N3O/c1-2-19-23-9-11-24(19)14-20(26)25-10-3-4-15(13-25)5-6-16-7-8-17(21)12-18(16)22/h7-9,11-12,15H,2-6,10,13-14H2,1H3
• InChIKey: QHWOAERFUJZTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(2-ethylimidazol-1-yl)ethanone
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5616832
• LogD (pH = 7.4): 3.3688705
• Log P: 3.5441294
• 摩尔折射率: 97.0207 cm^3
• 极化性: 36.67554 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6