2-(1-ethylpiperidin-4-yl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 703697
• 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)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H23N5O2/c1-2-18-7-4-10(5-8-18)9-12(19)14-6-3-11-15-13(20)17-16-11/h10H,2-9H2,1H3,(H,14,19)(H2,15,16,17,20)
• InChIKey: VSESPPSXOFMHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.4344635
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6021383
• LogD (pH = 7.4): -2.0392962
• Log P: -1.1864529
• 摩尔折射率: 75.7185 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.1
• LOG S: -1.62
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6