N,N-diethyl-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 390698
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)[nH]nnc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1[nH]nnc1)CC
• InChI: InChI=1S/C13H21N5O2/c1-3-17(4-2)12(19)10-6-5-7-18(9-10)13(20)11-8-14-16-15-11/h8,10H,3-7,9H2,1-2H3,(H,14,15,16)
• InChIKey: YPUNSGPHOWNNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-(3H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1318684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39104828
• LogD (pH = 7.4): -1.4309986
• Log P: -0.30240896
• 摩尔折射率: 76.1924 cm^3
• 极化性: 28.067745 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -1.76
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4