(2-{2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 572755
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC(C1)c1nccn1CCN(C)C)F
• InChI: InChI=1S/C20H27FN4O2/c1-23(2)12-13-24-11-9-22-19(24)15-6-5-10-25(14-15)20(26)18-16(21)7-4-8-17(18)27-3/h4,7-9,11,15H,5-6,10,12-14H2,1-3H3
• InChIKey: TYUXTCMKNKQJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(2-fluoro-6-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): -1.555988
• LogD (pH = 7.4): 0.39948478
• Log P: 1.9287938
• 摩尔折射率: 103.5629 cm^3
• 极化性: 39.059772 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: 0.74
• LOG S: -2.56
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6