3-(hydroxymethyl)-1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-3-ol

• ChemBase编号: 700167
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C16H19N3O4/c20-10-16(23)6-1-7-19(9-16)15(22)14-8-13(17-18-14)11-2-4-12(21)5-3-11/h2-5,8,20-21,23H,1,6-7,9-10H2,(H,17,18)
• InChIKey: PDYOIIQAPWMBPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.13409
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.23394205
• LogD (pH = 7.4): 0.22621906
• Log P: 0.23406295
• 摩尔折射率: 84.9252 cm^3
• 极化性: 33.102173 Å^3
• 极化表面积: 109.68 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: 5
• 质子供体: 4
• Log P: -1.75
• LOG S: -0.75
• 极化表面积: 109.68 Å^2
• 可自由旋转的化学键: 3