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

• ChemBase编号: 470968
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C23H24N2O3/c1-15(2)21-13-20(24-28-21)23(27)25-11-5-8-19(14-25)22(26)18-10-9-16-6-3-4-7-17(16)12-18/h3-4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-2H3
• InChIKey: XDTMMUUHRZICSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalene-2-carbonyl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(naphthalene-2-carbonyl)piperidine
• 别名: {1-[(5-isopropyl-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): 4.081424
• LogD (pH = 7.4): 4.081424
• Log P: 4.081424
• 摩尔折射率: 108.6403 cm^3
• 极化性: 42.069706 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.17
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3