2-[4-(oxane-4-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide

• ChemBase编号: 637126
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(N1CCN(CC(=O)Nc2cnccc2)CC1)C1CCOCC1
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C17H24N4O3/c22-16(19-15-2-1-5-18-12-15)13-20-6-8-21(9-7-20)17(23)14-3-10-24-11-4-14/h1-2,5,12,14H,3-4,6-11,13H2,(H,19,22)
• InChIKey: AJVBWQPTBOZVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(oxane-4-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-[4-(oxane-4-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• 别名: N-pyridin-3-yl-2-[4-(tetrahydro-2H-pyran-4-ylcarbonyl)piperazin-1-yl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.53

JChem

• 摩尔折射率: 91.2651 cm^3
• 极化性: 34.724487 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.199194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7427351
• LogD (pH = 7.4): -0.621949
• Log P: -0.6201981