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

• ChemBase编号: 383483
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCc2nc[nH]c2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C17H26N4O2/c22-16(19-8-5-15-11-18-12-20-15)13-6-9-21(10-7-13)17(23)14-3-1-2-4-14/h11-14H,1-10H2,(H,18,20)(H,19,22)
• InChIKey: ONWVGSBGYKQBRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2887717
• LogD (pH = 7.4): 0.4483023
• Log P: 0.5003292
• 摩尔折射率: 87.7059 cm^3
• 极化性: 33.90098 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: 0.24
• LOG S: -3.04
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5