2-(2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 652670
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(cn[nH]1)CC)C1CCN(Cc2c(OCCO)cccc2)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C19H27N3O2/c1-2-15-13-20-21-19(15)16-7-9-22(10-8-16)14-17-5-3-4-6-18(17)24-12-11-23/h3-6,13,16,23H,2,7-12,14H2,1H3,(H,20,21)
• InChIKey: CFGMTUYVLCBEPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37839305
• LogD (pH = 7.4): 1.3828249
• Log P: 2.44228
• 摩尔折射率: 97.4259 cm^3
• 极化性: 37.077606 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.19
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 7