3-(4-cyclopropanecarbonyl-3-fluorophenyl)-5-methylpyridine

• ChemBase编号: 837161
• 分子式: C16H14FNO
• 平均质量: 255.2868632
• 单一同位素质量: 255.10594229
• SMILES: c1(C(=O)C2CC2)c(cc(c2cc(cnc2)C)cc1)F
• Canonical SMILES: Cc1cncc(c1)c1ccc(c(c1)F)C(=O)C1CC1
• InChI: InChI=1S/C16H14FNO/c1-10-6-13(9-18-8-10)12-4-5-14(15(17)7-12)16(19)11-2-3-11/h4-9,11H,2-3H2,1H3
• InChIKey: ZGMQLGHXSMBCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclopropanecarbonyl-3-fluorophenyl)-5-methylpyridine
• IUPAC传统名: 3-(4-cyclopropanecarbonyl-3-fluorophenyl)-5-methylpyridine
• 别名: cyclopropyl[2-fluoro-4-(5-methylpyridin-3-yl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 17.009462
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2442756
• LogD (pH = 7.4): 3.3939648
• Log P: 3.396366
• 摩尔折射率: 72.0969 cm^3
• 极化性: 28.484737 Å^3
• 极化表面积: 29.96 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.33
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 3