(3-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 570898
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C20H26F2N4O/c1-24(2)10-5-12-25-13-9-23-19(25)15-6-4-11-26(14-15)20(27)16-7-3-8-17(21)18(16)22/h3,7-9,13,15H,4-6,10-12,14H2,1-2H3
• InChIKey: LMGHSBWQCYZBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7941496
• LogD (pH = 7.4): 0.019277759
• Log P: 2.2891269
• 摩尔折射率: 102.1815 cm^3
• 极化性: 38.0638 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6