2-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 501624
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c(O)cccc2)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C17H23N3O/c1-2-13-10-18-19-17(13)15-7-5-9-20(12-15)11-14-6-3-4-8-16(14)21/h3-4,6,8,10,15,21H,2,5,7,9,11-12H2,1H3,(H,18,19)
• InChIKey: KIKPEZGTXWFFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-{[3-(4-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.317361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34761307
• LogD (pH = 7.4): 0.92205405
• Log P: 1.7723403
• 摩尔折射率: 86.5525 cm^3
• 极化性: 32.708057 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.17
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3