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

• ChemBase编号: 525422
• 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)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-16-14-21(24-28-16)23(27)25-13-5-8-20(15-25)22(26)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3
• InChIKey: JYWLLMNEBNQQBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.38223
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.851678
• LogD (pH = 7.4): 3.851678
• Log P: 3.851678
• 摩尔折射率: 108.3307 cm^3
• 极化性: 41.829803 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: 3.61
• LOG S: -4.99
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4