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

• ChemBase编号: 701192
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H26N4O/c1-2-16-6-8-17(9-7-16)21-19(24)23-12-4-3-5-18(23)10-13-22-14-11-20-15-22/h6-9,11,14-15,18H,2-5,10,12-13H2,1H3,(H,21,24)
• InChIKey: CRPYBYXSQZUIQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.738617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6269455
• LogD (pH = 7.4): 3.0911176
• Log P: 3.1597726
• 摩尔折射率: 97.6514 cm^3
• 极化性: 36.67608 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5