N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 733389
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(ncnn1CC)C(NC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C15H27N5O/c1-5-20-14(16-10-17-20)12(4)18-15(21)13-6-8-19(9-7-13)11(2)3/h10-13H,5-9H2,1-4H3,(H,18,21)
• InChIKey: PITAWFVBKFLTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.209197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.456452
• LogD (pH = 7.4): -1.1399575
• Log P: 0.9179487
• 摩尔折射率: 95.5159 cm^3
• 极化性: 32.123333 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.62
• LOG S: -1.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5