1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 436112
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(no2)C(C)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H26ClN3O3/c1-14(2)19-11-18(28-24-19)12-23-21(27)16-5-8-20(26)25(13-16)10-9-15-3-6-17(22)7-4-15/h3-4,6-7,11,14,16H,5,8-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: ABDFPSDSKBZVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[(3-isopropyl-5-isoxazolyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.190122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8851092
• LogD (pH = 7.4): 2.885111
• Log P: 2.8851118
• 摩尔折射率: 108.4578 cm^3
• 极化性: 41.509914 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.7
• LOG S: -4.83
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6