2,6-dimethoxy-4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 612730
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc(c(c(c2)OC)O)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2[nH]ncc2c2ccccc2)cc(c1O)OC
• InChI: InChI=1S/C23H27N3O3/c1-28-20-12-16(13-21(29-2)23(20)27)15-26-10-8-18(9-11-26)22-19(14-24-25-22)17-6-4-3-5-7-17/h3-7,12-14,18,27H,8-11,15H2,1-2H3,(H,24,25)
• InChIKey: PCYTUVSOLICTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2,6-dimethoxy-4-{[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}phenol
• 别名: 2,6-dimethoxy-4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.415637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66284
• LogD (pH = 7.4): 2.423858
• Log P: 3.0867603
• 摩尔折射率: 115.0717 cm^3
• 极化性: 45.09859 Å^3
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.15
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 6