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

• ChemBase编号: 386862
• 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)c3c(ccc(c3)F)OC)CCC2)c(nco1)C
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1ocnc1C)F
• InChI: InChI=1S/C18H19FN2O4/c1-11-17(25-10-20-11)18(23)21-7-3-4-12(9-21)16(22)14-8-13(19)5-6-15(14)24-2/h5-6,8,10,12H,3-4,7,9H2,1-2H3
• InChIKey: RGCZKVAVSLOMDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.657988
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2327886
• LogD (pH = 7.4): 1.2327887
• Log P: 1.2327888
• 摩尔折射率: 88.8328 cm^3
• 极化性: 33.18583 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: 1.71
• LOG S: -2.87
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3