2-ethoxy-6-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 506956
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(C2CN(Cc3c(c(OCC)ccc3)O)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1CC(C)C
• InChI: InChI=1S/C21H31N3O2/c1-4-26-19-9-5-7-17(21(19)25)14-24-10-6-8-16(13-24)20-18(11-15(2)3)12-22-23-20/h5,7,9,12,15-16,25H,4,6,8,10-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: NBVPSYOXYQZEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-ethoxy-6-({3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-ethoxy-6-{[3-(4-isobutyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.431668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63050544
• LogD (pH = 7.4): 2.0216522
• Log P: 2.958083
• 摩尔折射率: 106.9139 cm^3
• 极化性: 40.748356 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: 3.93
• LOG S: -4.3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4