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

• ChemBase编号: 622659
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc(on1)CNC(=O)C1(CN(CCC1)CC)C)c1ncccn1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H22N6O2/c1-3-22-9-4-6-16(2,11-22)15(23)19-10-12-20-14(21-24-12)13-17-7-5-8-18-13/h5,7-8H,3-4,6,9-11H2,1-2H3,(H,19,23)
• InChIKey: RJQFFCCLBDBKSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.649718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8865122
• LogD (pH = 7.4): -0.51702833
• Log P: 1.6075108
• 摩尔折射率: 111.0905 cm^3
• 极化性: 33.745884 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5