1-cycloheptyl-6-oxo-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 758103
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(CC(C(=O)NCCc2[nH]c(=O)[nH]n2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H27N5O3/c23-15-8-7-12(11-22(15)13-5-3-1-2-4-6-13)16(24)18-10-9-14-19-17(25)21-20-14/h12-13H,1-11H2,(H,18,24)(H2,19,20,21,25)
• InChIKey: FOVNXXYIEOTBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.5548
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5059892
• LogD (pH = 7.4): 0.4792331
• Log P: 0.5063434
• 摩尔折射率: 91.4815 cm^3
• 极化性: 35.421345 Å^3
• 极化表面积: 102.9 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: -0.26
• LOG S: -2.84
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 5