N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 624305
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(cnc1)CC)CNC(=O)C1(N2CCCCC2)CCCCC1
• Canonical SMILES: CCn1cncc1CNC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-2-21-15-19-13-16(21)14-20-17(23)18(9-5-3-6-10-18)22-11-7-4-8-12-22/h13,15H,2-12,14H2,1H3,(H,20,23)
• InChIKey: XMBGKLDQRVWPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.012658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3631122
• LogD (pH = 7.4): 0.61127156
• Log P: 2.0691583
• 摩尔折射率: 93.0778 cm^3
• 极化性: 35.958374 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5