1-{1-[6-(2-fluorophenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 315223
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2cnc(c3c(F)cccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccccc1F)C
• InChI: InChI=1S/C22H25FN2O2/c1-15(2)12-21(26)17-6-5-11-25(14-17)22(27)16-9-10-20(24-13-16)18-7-3-4-8-19(18)23/h3-4,7-10,13,15,17H,5-6,11-12,14H2,1-2H3
• InChIKey: QIIHCPDUXCNATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2-fluorophenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(2-fluorophenyl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(2-fluorophenyl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.925093
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.219962
• LogD (pH = 7.4): 4.220109
• Log P: 4.220111
• 摩尔折射率: 103.309 cm^3
• 极化性: 40.624855 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.57
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5