3-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]ethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 727625
• 分子式: C20H24FN3O4
• 平均质量: 389.4206632
• 单一同位素质量: 389.17508448
• SMILES: n1(c(=O)[nH]c(cc1=O)C)CCN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)CCn1c(=O)cc([nH]c1=O)C)F
• InChI: InChI=1S/C20H24FN3O4/c1-13-10-18(25)24(20(27)22-13)9-8-23-7-3-4-14(12-23)19(26)16-11-15(21)5-6-17(16)28-2/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3,(H,22,27)
• InChIKey: XKSZBUNWTWEEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]ethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]ethyl}-6-methyl-1H-pyrimidine-2,4-dione
• 别名: 3-{2-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]ethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.860028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.106989436
• LogD (pH = 7.4): 1.3594354
• Log P: 1.5573901
• 摩尔折射率: 103.4288 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: 3.07
• LOG S: -4.66
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6