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

• ChemBase编号: 755621
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H20F2N4O/c22-18-6-5-16(11-19(18)23)21(28)27-9-2-4-17(14-27)20-25-8-10-26(20)13-15-3-1-7-24-12-15/h1,3,5-8,10-12,17H,2,4,9,13-14H2
• InChIKey: SXGUXSSTSYADOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3,4-difluorobenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(3,4-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): 1.9025034
• LogD (pH = 7.4): 2.688093
• Log P: 2.7173233
• 摩尔折射率: 101.7527 cm^3
• 极化性: 37.872272 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: 1.29
• LOG S: -1.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4