(3-{2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 352689
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: C(=O)(c1c(F)cccc1F)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1c(F)cccc1F)C
• InChI: InChI=1S/C20H26F2N4O/c1-24(2)10-4-11-25-14-9-23-19(25)15-7-12-26(13-8-15)20(27)18-16(21)5-3-6-17(18)22/h3,5-6,9,14-15H,4,7-8,10-13H2,1-2H3
• InChIKey: HPPUUEICZZBTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2,6-difluorobenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2,6-difluorobenzoyl)piperidin-4-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): -1.9637611
• LogD (pH = 7.4): -0.13836987
• Log P: 2.1332192
• 摩尔折射率: 102.3355 cm^3
• 极化性: 38.06747 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: 0.25
• LOG S: -3.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6