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

• ChemBase编号: 528472
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H21N3O3/c17-10-13(19)4-6-16(7-5-13)12(18)3-1-2-11-8-14-15-9-11/h8-9,17,19H,1-7,10H2,(H,14,15)
• InChIKey: NLONQUUZNMUALI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.689927
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0036926
• LogD (pH = 7.4): -1.0035508
• Log P: -1.0035487
• 摩尔折射率: 71.7768 cm^3
• 极化性: 27.319405 Å^3
• 极化表面积: 89.45 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: -0.68
• LOG S: -1.88
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 5