N-[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]-1-cyclohexylpiperidine-4-carboxamide

• ChemBase编号: 564563
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(nc(on1)CNC(=O)C1CCN(CC1)C1CCCCC1)C(=O)N
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1onc(n1)C(=O)N
• InChI: InChI=1S/C16H25N5O3/c17-14(22)15-19-13(24-20-15)10-18-16(23)11-6-8-21(9-7-11)12-4-2-1-3-5-12/h11-12H,1-10H2,(H2,17,22)(H,18,23)
• InChIKey: IMKVDJIQXIVUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]-1-cyclohexylpiperidine-4-carboxamide
• IUPAC传统名: N-[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]-1-cyclohexylpiperidine-4-carboxamide
• 别名: N-{[3-(aminocarbonyl)-1,2,4-oxadiazol-5-yl]methyl}-1-cyclohexyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.059299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.030445
• LogD (pH = 7.4): -2.092434
• Log P: 0.5662379
• 摩尔折射率: 89.3981 cm^3
• 极化性: 33.59012 Å^3
• 极化表面积: 114.35 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: 0.4
• LOG S: -1.99
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5