6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 351267
• 分子式: C19H19F2N3O4
• 平均质量: 391.3686664
• 单一同位素质量: 391.13436254
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)F
• InChI: InChI=1S/C19H19F2N3O4/c1-22-15(9-16(25)23(2)19(22)28)18(27)24-7-3-4-11(10-24)17(26)13-8-12(20)5-6-14(13)21/h5-6,8-9,11H,3-4,7,10H2,1-2H3
• InChIKey: YKHWZNSMPHERNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[3-(2,5-difluorobenzoyl)-1-piperidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 15.324759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1287578
• LogD (pH = 7.4): 1.1287582
• Log P: 1.1287582
• 摩尔折射率: 97.1614 cm^3
• 极化性: 35.806133 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.7
• 极化表面积: 81.38 Å^2
• 可自由旋转的化学键: 3