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

• ChemBase编号: 366083
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C23H22N2O4/c1-16-14-21(24-29-16)23(27)25-13-5-6-18(15-25)22(26)17-9-11-20(12-10-17)28-19-7-3-2-4-8-19/h2-4,7-12,14,18H,5-6,13,15H2,1H3
• InChIKey: AFTMKDADSXRGPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.49728
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7047396
• LogD (pH = 7.4): 3.7047396
• Log P: 3.7047396
• 摩尔折射率: 109.4353 cm^3
• 极化性: 41.219795 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.54
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5