N-benzyl-3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-methylpropanamide

• ChemBase编号: 430670
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(C(=O)N2CCC(CCC(=O)N(Cc3ccccc3)C)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C23H31N3O3/c1-4-20-22(17(2)29-24-20)23(28)26-14-12-18(13-15-26)10-11-21(27)25(3)16-19-8-6-5-7-9-19/h5-9,18H,4,10-16H2,1-3H3
• InChIKey: RBALYPTXNNRBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-methylpropanamide
• 别名: N-benzyl-3-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7384074
• LogD (pH = 7.4): 2.7384143
• Log P: 2.7384145
• 摩尔折射率: 114.5261 cm^3
• 极化性: 43.010853 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.44
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6