2-({2-[1-(2,5-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 421617
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1)F
• InChI: InChI=1S/C21H20F2N4O/c22-16-6-7-19(23)18(12-16)21(28)27-10-3-4-15(13-27)20-25-9-11-26(20)14-17-5-1-2-8-24-17/h1-2,5-9,11-12,15H,3-4,10,13-14H2
• InChIKey: BDNZSEFGBWPMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(2,5-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(2,5-difluorobenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(2,5-difluorobenzoyl)piperidin-3-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): 2.0586386
• LogD (pH = 7.4): 2.7714581
• Log P: 2.798795
• 摩尔折射率: 101.2305 cm^3
• 极化性: 37.87781 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: 0.86
• LOG S: -1.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4