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

• ChemBase编号: 650828
• 分子式: C23H21FN2O3
• 平均质量: 392.4228432
• 单一同位素质量: 392.15362076
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H21FN2O3/c1-15-12-21(25-29-15)23(28)26-11-5-8-18(14-26)22(27)17-9-10-19(20(24)13-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18H,5,8,11,14H2,1H3
• InChIKey: SZXUNNIJAAYTEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.41
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.83

JChem

• 摩尔折射率: 108.5471 cm^3
• 极化性: 41.487144 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.217457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9943798
• LogD (pH = 7.4): 3.9943798
• Log P: 3.9943798