3-(3-fluoro-4-methoxybenzoyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 336595
• 分子式: C18H19FN2O4
• 平均质量: 346.3528632
• 单一同位素质量: 346.13288532
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)noc(c1)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H19FN2O4/c1-11-8-15(20-25-11)18(23)21-7-3-4-13(10-21)17(22)12-5-6-16(24-2)14(19)9-12/h5-6,8-9,13H,3-4,7,10H2,1-2H3
• InChIKey: QDVUFYHJOHPSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: (3-fluoro-4-methoxyphenyl){1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.349249
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1894832
• LogD (pH = 7.4): 2.1894832
• Log P: 2.1894832
• 摩尔折射率: 89.8741 cm^3
• 极化性: 33.187286 Å^3
• 极化表面积: 72.64 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: 1.93
• LOG S: -3.43
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3