1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 626723
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(CC1)(O)CO
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)(O)CO)n1cccn1
• InChI: InChI=1S/C13H21N3O3/c1-2-11(16-7-3-6-14-16)12(18)15-8-4-13(19,10-17)5-9-15/h3,6-7,11,17,19H,2,4-5,8-10H2,1H3
• InChIKey: WIPZOVNWAIDQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-(hydroxymethyl)-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8375929
• LogD (pH = 7.4): -0.83748984
• Log P: -0.83748835
• 摩尔折射率: 81.5857 cm^3
• 极化性: 27.320026 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.09
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4