3-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 826494
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-3-18-20(22-14-27-18)21(26)24-11-9-16(10-12-24)7-8-19(25)23-17-6-4-5-15(2)13-17/h4-6,13-14,16H,3,7-12H2,1-2H3,(H,23,25)
• InChIKey: JMNZGUJBYRYFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9750676
• LogD (pH = 7.4): 2.9750676
• Log P: 2.9750679
• 摩尔折射率: 105.8174 cm^3
• 极化性: 39.3291 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.27
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6