4-(hydroxymethyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 589988
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C13H21N3O3/c1-9(2)10-7-11(15-14-10)12(18)16-5-3-13(19,8-17)4-6-16/h7,9,17,19H,3-6,8H2,1-2H3,(H,14,15)
• InChIKey: SVSOQCFFOQHQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.72266
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.57808447
• LogD (pH = 7.4): -0.5799699
• Log P: -0.57795805
• 摩尔折射率: 72.1938 cm^3
• 极化性: 27.042894 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.38
• LOG S: -1.28
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3