6-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 468753
• 分子式: C20H21F2NO4
• 平均质量: 377.3818464
• 单一同位素质量: 377.1438646
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C20H21F2NO4/c1-20(2)10-14(24)9-17(27-20)19(26)23-7-3-4-12(11-23)18(25)15-8-13(21)5-6-16(15)22/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3
• InChIKey: UFLQNQNTEBPQLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.323909
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4274442
• LogD (pH = 7.4): 2.427445
• Log P: 2.427445
• 摩尔折射率: 96.1674 cm^3
• 极化性: 35.899952 Å^3
• 极化表面积: 63.68 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: 2.88
• LOG S: -3.81
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3