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

• ChemBase编号: 749299
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)21-7-5-13(6-8-21)17(22)18-11-15-19-16(23-20-15)10-14-4-3-9-24-14/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: PCUJNGVXWILPBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.877844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0912325
• LogD (pH = 7.4): 0.32096803
• Log P: 2.383172
• 摩尔折射率: 95.0482 cm^3
• 极化性: 35.903187 Å^3
• 极化表面积: 71.26 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: 1.57
• LOG S: -3.08
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6