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

• ChemBase编号: 857288
• 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)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H25N5O2/c1-3-6-19-7-4-11(5-8-19)9-12(20)15-10(2)13-16-14(21)18-17-13/h10-11H,3-9H2,1-2H3,(H,15,20)(H2,16,17,18,21)
• InChIKey: PCRKFTJHZJKJCQ-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-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.338146
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8472295
• LogD (pH = 7.4): -1.4212136
• Log P: -0.5621331
• 摩尔折射率: 80.037 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.33
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6