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

• ChemBase编号: 783565
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CC1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C14H25N5O2/c1-9(2)19-6-4-11(5-7-19)8-12(20)15-10(3)13-16-14(21)18-17-13/h9-11H,4-8H2,1-3H3,(H,15,20)(H2,16,17,18,21)
• InChIKey: GEMQISIPLWNCGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.336303
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9478025
• LogD (pH = 7.4): -1.5130442
• Log P: -0.65851855
• 摩尔折射率: 79.9318 cm^3
• 极化性: 30.900366 Å^3
• 极化表面积: 85.83 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: 3
• Log P: -0.57
• LOG S: -2.18
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5