N-ethyl-2-(3-hydroxypiperidin-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 713771
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: C(=O)(CN1CC(O)CCC1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)O)CCn1cccn1
• InChI: InChI=1S/C14H24N4O2/c1-2-17(9-10-18-8-4-6-15-18)14(20)12-16-7-3-5-13(19)11-16/h4,6,8,13,19H,2-3,5,7,9-12H2,1H3
• InChIKey: QSJDXAVKFRWPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-hydroxypiperidin-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-(3-hydroxypiperidin-1-yl)-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-(3-hydroxypiperidin-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2660089
• LogD (pH = 7.4): -0.6526128
• Log P: -0.3295863
• 摩尔折射率: 88.9328 cm^3
• 极化性: 30.032986 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.01
• LOG S: -2.56
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6