2-({2-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 344322
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)c(c(F)ccc1)F
• Canonical SMILES: O=C(c1cccc(c1F)F)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H20F2N4O/c22-18-6-3-5-17(19(18)23)21(28)26-11-7-15(8-12-26)20-25-10-13-27(20)14-16-4-1-2-9-24-16/h1-6,9-10,13,15H,7-8,11-12,14H2
• InChIKey: CGIQJCYNCBQVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(2,3-difluorobenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8887341
• LogD (pH = 7.4): 2.6139865
• Log P: 2.6428876
• 摩尔折射率: 101.3845 cm^3
• 极化性: 37.875355 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.25
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4