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

• ChemBase编号: 594139
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H23N5O2/c1-3-18-8-4-6-13(2,9-18)11(19)14-7-5-10-15-12(20)17-16-10/h3-9H2,1-2H3,(H,14,19)(H2,15,16,17,20)
• InChIKey: SZMVPOSAPYUOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-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: 8.528118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2739873
• LogD (pH = 7.4): -2.0675123
• Log P: -1.0488366
• 摩尔折射率: 75.4904 cm^3
• 极化性: 29.067507 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: -0.79
• LOG S: -1.89
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5