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

• ChemBase编号: 380752
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(nc(on1)CNC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C15H21N5O4/c1-16-14(22)12-18-11(24-19-12)8-17-13(21)9-4-6-20(7-5-9)15(23)10-2-3-10/h9-10H,2-8H2,1H3,(H,16,22)(H,17,21)
• InChIKey: OETHPRMMZBETGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.220274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.866403
• LogD (pH = 7.4): -0.86640865
• Log P: -0.8664026
• 摩尔折射率: 84.951 cm^3
• 极化性: 31.53998 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: -1.55
• LOG S: -1.63
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5