5-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 357683
• 分子式: C20H24FN3O4
• 平均质量: 389.4206632
• 单一同位素质量: 389.17508448
• SMILES: n1(c(=O)c(c[nH]c1=O)CCN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)CCc1c[nH]c(=O)n(c1=O)C)F
• InChI: InChI=1S/C20H24FN3O4/c1-23-19(26)13(11-22-20(23)27)7-9-24-8-3-4-14(12-24)18(25)16-10-15(21)5-6-17(16)28-2/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3,(H,22,27)
• InChIKey: FFBFLGBEJRIAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]ethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]ethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.08657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8620216
• LogD (pH = 7.4): 0.8762182
• Log P: 1.4488599
• 摩尔折射率: 102.2042 cm^3
• 极化性: 38.819942 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.5
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6