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

• ChemBase编号: 468440
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)noc(c1)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H24N2O4/c1-12-8-16(9-13(2)19(12)25-4)18(23)15-6-5-7-22(11-15)20(24)17-10-14(3)26-21-17/h8-10,15H,5-7,11H2,1-4H3
• InChIKey: QMOSEPVVMUWVNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.626541
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.073624
• LogD (pH = 7.4): 3.073624
• Log P: 3.073624
• 摩尔折射率: 99.7401 cm^3
• 极化性: 36.96465 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: 2.94
• LOG S: -3.89
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3