1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 856188
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(no2)C(C)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H27N3O4/c1-14(2)18-10-17(28-23-18)11-22-21(26)16-8-9-20(25)24(13-16)12-15-6-4-5-7-19(15)27-3/h4-7,10,14,16H,8-9,11-13H2,1-3H3,(H,22,26)
• InChIKey: KMEGYEQPSQDGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.412666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.834732
• LogD (pH = 7.4): 1.8347342
• Log P: 1.8347347
• 摩尔折射率: 105.3612 cm^3
• 极化性: 40.310886 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.86
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5