6-oxo-1-(propan-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 757628
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: N1(CC(C(=O)NCc2nc(no2)Cc2sccc2)CCC1=O)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C(C)C)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H22N4O3S/c1-11(2)21-10-12(5-6-16(21)22)17(23)18-9-15-19-14(20-24-15)8-13-4-3-7-25-13/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,18,23)
• InChIKey: VDZPBEMZHORSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(propan-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-6-oxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-isopropyl-6-oxo-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.540756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6481651
• LogD (pH = 7.4): 1.6481625
• Log P: 1.6481653
• 摩尔折射率: 94.5197 cm^3
• 极化性: 35.649456 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.35
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6