3,5-difluoro-2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 668682
• 分子式: C14H14F2N4O
• 平均质量: 292.2839664
• 单一同位素质量: 292.11356753
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C14H14F2N4O/c15-10-6-11(16)12(19-7-10)14(21)20-5-1-2-9(8-20)13-17-3-4-18-13/h3-4,6-7,9H,1-2,5,8H2,(H,17,18)
• InChIKey: QVLVZORVCKBOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• 别名: 3,5-difluoro-2-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39900517
• LogD (pH = 7.4): 1.1122981
• Log P: 1.1550244
• 摩尔折射率: 71.8714 cm^3
• 极化性: 26.650192 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2