1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(naphthalene-2-carbonyl)piperidine

• ChemBase编号: 738970
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C24H26N2O3/c1-16(2)12-21-14-22(29-25-21)24(28)26-11-5-8-20(15-26)23(27)19-10-9-17-6-3-4-7-18(17)13-19/h3-4,6-7,9-10,13-14,16,20H,5,8,11-12,15H2,1-2H3
• InChIKey: IJLUHYFWVNQROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(naphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3-(naphthalene-2-carbonyl)piperidine
• 别名: {1-[(3-isobutylisoxazol-5-yl)carbonyl]piperidin-3-yl}(2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.313143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.092012
• LogD (pH = 7.4): 4.0920124
• Log P: 4.0920124
• 摩尔折射率: 113.1125 cm^3
• 极化性: 43.910896 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.72
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5