1-(2,3-difluoro-4-methoxybenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 591028
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H19F2N3O2/c1-21-9-7-20-16(21)11-4-3-8-22(10-11)17(23)12-5-6-13(24-2)15(19)14(12)18/h5-7,9,11H,3-4,8,10H2,1-2H3
• InChIKey: FXUYNWNBXKTTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(2,3-difluoro-4-methoxybenzoyl)-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): 1.3704693
• LogD (pH = 7.4): 2.0220668
• Log P: 2.0528512
• 摩尔折射率: 85.7602 cm^3
• 极化性: 31.775702 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3