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

• ChemBase编号: 740507
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)COC)CCC1)Cc1sccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H22N4O4S/c1-24-11-16(22)21-6-2-4-12(10-21)17(23)18-9-15-19-14(20-25-15)8-13-5-3-7-26-13/h3,5,7,12H,2,4,6,8-11H2,1H3,(H,18,23)
• InChIKey: VQWDIWWYHFJZFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.479793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85234
• LogD (pH = 7.4): 0.85233676
• Log P: 0.8523401
• 摩尔折射率: 96.4514 cm^3
• 极化性: 36.391266 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.26
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7