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

• ChemBase编号: 558967
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(nc(on1)CNC(=O)C1CCN(C(=O)C2CCC2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C16H23N5O4/c1-17-15(23)13-19-12(25-20-13)9-18-14(22)10-5-7-21(8-6-10)16(24)11-3-2-4-11/h10-11H,2-9H2,1H3,(H,17,23)(H,18,22)
• InChIKey: JCIJPZKYWMCPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-({3-[(methylamino)carbonyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.263804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44616398
• LogD (pH = 7.4): -0.44616887
• Log P: -0.44616345
• 摩尔折射率: 89.552 cm^3
• 极化性: 33.359863 Å^3
• 极化表面积: 117.43 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: 6
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.21
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5