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

• ChemBase编号: 460887
• 分子式: C21H24FNO5
• 平均质量: 389.4173632
• 单一同位素质量: 389.16385109
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C)F
• InChI: InChI=1S/C21H24FNO5/c1-21(2)11-15(24)10-18(28-21)20(26)23-8-4-5-13(12-23)19(25)16-9-14(22)6-7-17(16)27-3/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3
• InChIKey: NPMLPUXENPPNSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.657169
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.127071
• LogD (pH = 7.4): 2.1270716
• Log P: 2.1270716
• 摩尔折射率: 102.4142 cm^3
• 极化性: 38.696754 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.44
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3