1-cyclohexyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 481166
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)C1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C16H27N5O2/c1-11(14-18-16(23)20-19-14)17-15(22)12-7-9-21(10-8-12)13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H,17,22)(H2,18,19,20,23)
• InChIKey: SAQUGIXKDUBZMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.374505
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.232315
• LogD (pH = 7.4): -1.1215849
• Log P: -0.19902219
• 摩尔折射率: 87.2035 cm^3
• 极化性: 33.850277 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.14
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 4