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

• ChemBase编号: 425571
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)C)CCC1)Cc1sccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H20N4O3S/c1-11(21)20-6-2-4-12(10-20)16(22)17-9-15-18-14(19-23-15)8-13-5-3-7-24-13/h3,5,7,12H,2,4,6,8-10H2,1H3,(H,17,22)
• InChIKey: QDEZDDLSYKVZJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0819098
• LogD (pH = 7.4): 1.0819066
• Log P: 1.0819099
• 摩尔折射率: 89.998 cm^3
• 极化性: 33.822952 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.18
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5