3-{1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 586473
• 分子式: C20H23FN4O4
• 平均质量: 402.4194232
• 单一同位素质量: 402.17033346
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H23FN4O4/c21-15-5-1-2-6-16(15)23-17(26)8-7-13-4-3-9-25(12-13)18(27)10-14-11-22-20(29)24-19(14)28/h1-2,5-6,11,13H,3-4,7-10,12H2,(H,23,26)(H2,22,24,28,29)
• InChIKey: KIJBUPHEWHZFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.671328
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6662052
• LogD (pH = 7.4): 0.66394216
• Log P: 0.66623425
• 摩尔折射率: 104.1831 cm^3
• 极化性: 39.02205 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -3.14
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 6