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

• ChemBase编号: 477595
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-28-21-9-4-15(11-20(21)27)13-26-10-2-3-17(14-26)22-19(12-24-25-22)16-5-7-18(23)8-6-16/h4-9,11-12,17,27H,2-3,10,13-14H2,1H3,(H,24,25)
• InChIKey: JAXFDTUPZMGGSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.933737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1699277
• LogD (pH = 7.4): 2.8833616
• Log P: 3.9116633
• 摩尔折射率: 113.3145 cm^3
• 极化性: 44.43124 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.12
• LOG S: -5.13
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4