3-benzoyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 781301
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-13-16(12-24-2)17(20-25-13)19(23)21-10-6-9-15(11-21)18(22)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-12H2,1-2H3
• InChIKey: BGHLTEPJVXBXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 3-benzoyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine
• 别名: (1-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}piperidin-3-yl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.38939
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0802293
• LogD (pH = 7.4): 2.0802293
• Log P: 2.0802293
• 摩尔折射率: 94.7616 cm^3
• 极化性: 35.289604 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: 0.42
• LOG S: -2.06
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5