1-cyclohexyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 590583
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(ncnn1CC)C(NC(=O)C1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)C1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C18H31N5O/c1-3-23-17(19-13-20-23)14(2)21-18(24)15-9-11-22(12-10-15)16-7-5-4-6-8-16/h13-16H,3-12H2,1-2H3,(H,21,24)
• InChIKey: AGCBBFTYIGPHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.251064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5247353
• LogD (pH = 7.4): -0.6983343
• Log P: 1.9438363
• 摩尔折射率: 107.3627 cm^3
• 极化性: 36.91617 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5