3-fluoro-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyridine

• ChemBase编号: 492402
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(C(=O)C2CN(c3c(F)cncc3)CCC2)n(ccn1)C
• Canonical SMILES: Fc1cnccc1N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C15H17FN4O/c1-19-8-6-18-15(19)14(21)11-3-2-7-20(10-11)13-4-5-17-9-12(13)16/h4-6,8-9,11H,2-3,7,10H2,1H3
• InChIKey: HEPJZVKAYBZXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyridine
• IUPAC传统名: 3-fluoro-4-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyridine
• 别名: [1-(3-fluoro-4-pyridinyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.579875
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71454114
• LogD (pH = 7.4): 1.4240019
• Log P: 1.4723272
• 摩尔折射率: 77.9198 cm^3
• 极化性: 28.822264 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3