1-cyclobutanecarbonyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 700279
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c([nH]cc1C)CCNC(=O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C17H26N4O2/c1-12-11-19-15(20-12)5-8-18-16(22)13-6-9-21(10-7-13)17(23)14-3-2-4-14/h11,13-14H,2-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: GEGYBEZJXYPZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.317771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6775283
• LogD (pH = 7.4): 0.13937497
• Log P: 0.17882524
• 摩尔折射率: 87.5456 cm^3
• 极化性: 33.827023 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: 0.06
• LOG S: -2.88
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5