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

• ChemBase编号: 787808
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: C(=O)(N1CC(c2n(ccn2)C)CCC1)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCCC(C1)c1nccn1C)F
• InChI: InChI=1S/C17H19F2N3O2/c1-21-10-8-20-15(21)12-5-4-9-22(11-12)16(23)13-6-2-3-7-14(13)24-17(18)19/h2-3,6-8,10,12,17H,4-5,9,11H2,1H3
• InChIKey: RXRMKEFEJUGTLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0118237
• LogD (pH = 7.4): 2.6634212
• Log P: 2.6942055
• 摩尔折射率: 85.3363 cm^3
• 极化性: 31.84218 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4