ethyl 2-({4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}amino)propanoate

• ChemBase编号: 472051
• 分子式: C16H27N5O4
• 平均质量: 353.41668
• 单一同位素质量: 353.20630437
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)NC(C(=O)OCC)C)CC1)CC
• Canonical SMILES: CCOC(=O)C(NC(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC)C
• InChI: InChI=1S/C16H27N5O4/c1-4-21-13(18-19-16(21)24)10-12-6-8-20(9-7-12)15(23)17-11(3)14(22)25-5-2/h11-12H,4-10H2,1-3H3,(H,17,23)(H,19,24)
• InChIKey: PEUSGJQINVOCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}amino)propanoate
• IUPAC传统名: ethyl 2-{4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonylamino}propanoate
• 别名: ethyl 2-[({4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)amino]propanoate

理论计算性质

JChem

• Acid pKa: 10.51767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36232346
• LogD (pH = 7.4): 0.36202115
• Log P: 0.36232734
• 摩尔折射率: 91.0531 cm^3
• 极化性: 35.04162 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.38
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 7