2-hydroxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 599724
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CO)CC1)c1cc(OC)ccc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O3/c1-23-14-4-2-3-13(9-14)15-10-18-19-17(15)12-5-7-20(8-6-12)16(22)11-21/h2-4,9-10,12,21H,5-8,11H2,1H3,(H,18,19)
• InChIKey: SYHCCYHRLRGTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: 2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.495056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5067246
• LogD (pH = 7.4): 0.50678927
• Log P: 0.50679046
• 摩尔折射率: 87.9884 cm^3
• 极化性: 34.588596 Å^3
• 极化表面积: 78.45 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: 1.3
• LOG S: -2.61
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4