N-(4-fluoro-2-methylphenyl)-3-[1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 431654
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H23FN4O3/c1-13-9-15(21)5-6-17(13)24-18(26)7-4-14-3-2-8-25(11-14)20(28)16-10-22-12-23-19(16)27/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3,(H,24,26)(H,22,23,27)
• InChIKey: JTQHAKYHMHCPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(4-oxo-3H-pyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 9.153497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5444391
• LogD (pH = 7.4): 1.5378082
• Log P: 1.5445297
• 摩尔折射率: 103.565 cm^3
• 极化性: 38.411724 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.5
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5