3,5-difluoro-2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 740397
• 分子式: C14H14F2N4O
• 平均质量: 292.2839664
• 单一同位素质量: 292.11356753
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C14H14F2N4O/c15-10-7-11(16)12(19-8-10)14(21)20-5-1-9(2-6-20)13-17-3-4-18-13/h3-4,7-9H,1-2,5-6H2,(H,17,18)
• InChIKey: WXKWQBWNBQJZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• 别名: 3,5-difluoro-2-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23086117
• LogD (pH = 7.4): 0.95387006
• Log P: 0.9991169
• 摩尔折射率: 72.0254 cm^3
• 极化性: 26.65028 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: -0.68
• LOG S: -2.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2