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

• ChemBase编号: 536494
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H27N5O2/c22-15(17-9-6-14-18-16(23)20-19-14)12-7-10-21(11-8-12)13-4-2-1-3-5-13/h12-13H,1-11H2,(H,17,22)(H2,18,19,20,23)
• InChIKey: WHJJMZSFHAQPKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.542757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5787911
• LogD (pH = 7.4): -1.5306911
• Log P: -0.50225556
• 摩尔折射率: 87.409 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.15
• LOG S: -2.98
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5