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

• ChemBase编号: 512353
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20N2O3/c1-14-11-19(22-26-14)21(25)23-10-4-7-18(13-23)20(24)17-9-8-15-5-2-3-6-16(15)12-17/h2-3,5-6,8-9,11-12,18H,4,7,10,13H2,1H3
• InChIKey: XZEOWXWDEMJUFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.313366
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1939292
• LogD (pH = 7.4): 3.1939292
• Log P: 3.1939292
• 摩尔折射率: 99.6447 cm^3
• 极化性: 38.38486 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.27
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3