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

• ChemBase编号: 841731
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)C)CCC1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H18N6O3/c1-10(22)21-7-2-4-11(9-21)15(23)18-8-12-19-14(20-24-12)13-16-5-3-6-17-13/h3,5-6,11H,2,4,7-9H2,1H3,(H,18,23)
• InChIKey: BTLHGIAVLQUZEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.49328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.01911065
• LogD (pH = 7.4): -0.019113703
• Log P: -0.0191105
• 摩尔折射率: 106.1121 cm^3
• 极化性: 31.672913 Å^3
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.06
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 4