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

• ChemBase编号: 771720
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1c(onc1CNC(=O)C1CCN(Cc2occc2)CC1)c1sccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C18H20N4O3S/c23-17(13-5-7-22(8-6-13)12-14-3-1-9-24-14)19-11-16-20-18(25-21-16)15-4-2-10-26-15/h1-4,9-10,13H,5-8,11-12H2,(H,19,23)
• InChIKey: MNCIJBJRFBEYAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.585669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5820853
• LogD (pH = 7.4): 1.2092519
• Log P: 2.170086
• 摩尔折射率: 108.8233 cm^3
• 极化性: 37.639454 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6