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

• ChemBase编号: 611532
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H21N5O3S/c17-13(22)10-21-5-1-3-11(9-21)16(23)18-8-14-19-15(24-20-14)7-12-4-2-6-25-12/h2,4,6,11H,1,3,5,7-10H2,(H2,17,22)(H,18,23)
• InChIKey: JBMQVZIAQLTZMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.664482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4326706
• LogD (pH = 7.4): 0.18113443
• Log P: 0.50109965
• 摩尔折射率: 93.6336 cm^3
• 极化性: 35.352165 Å^3
• 极化表面积: 114.35 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: 2
• Log P: -0.4
• LOG S: -2.82
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7