(2-{2-[1-(4-fluoro-3-methoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 650599
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)F)OC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COc1cc(ccc1F)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H27FN4O2/c1-23(2)11-12-24-10-8-22-19(24)16-5-4-9-25(14-16)20(26)15-6-7-17(21)18(13-15)27-3/h6-8,10,13,16H,4-5,9,11-12,14H2,1-3H3
• InChIKey: TXZIHPUANRQTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-fluoro-3-methoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-fluoro-3-methoxybenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(4-fluoro-3-methoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5559881
• LogD (pH = 7.4): 0.39948478
• Log P: 1.9287938
• 摩尔折射率: 103.5629 cm^3
• 极化性: 39.055943 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6