1-cyclopropyl-N-[2-(1H-imidazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 832677
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(CC(C(=O)NCCc2nc[nH]c2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H20N4O2/c19-13-4-1-10(8-18(13)12-2-3-12)14(20)16-6-5-11-7-15-9-17-11/h7,9-10,12H,1-6,8H2,(H,15,17)(H,16,20)
• InChIKey: VWWCQZCSMNJXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(1H-imidazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(1H-imidazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(1H-imidazol-4-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.100168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.515027
• LogD (pH = 7.4): -0.77795374
• Log P: -0.7259269
• 摩尔折射率: 73.5162 cm^3
• 极化性: 28.3971 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.43
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5