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

• ChemBase编号: 776076
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)c3ccccc3)CCC2)c(nco1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C23H22N2O3/c1-16-22(28-15-24-16)23(27)25-13-5-8-20(14-25)21(26)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3
• InChIKey: TTWSYXDBOSZXTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.38201
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8949833
• LogD (pH = 7.4): 2.8949835
• Log P: 2.8949835
• 摩尔折射率: 107.2894 cm^3
• 极化性: 41.826096 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.61
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4