2-[1-(propan-2-yl)piperidin-4-yl]-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase编号: 794351
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(ncnn1CCC)C(NC(=O)CC1CCN(CC1)C(C)C)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-5-8-22-17(18-12-19-22)14(4)20-16(23)11-15-6-9-21(10-7-15)13(2)3/h12-15H,5-11H2,1-4H3,(H,20,23)
• InChIKey: KCRODSPPXLVDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.37827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7056632
• LogD (pH = 7.4): -0.29550272
• Log P: 1.6290725
• 摩尔折射率: 104.615 cm^3
• 极化性: 35.802116 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7