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

• ChemBase编号: 739607
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(C2CN(Cc3c(c(OC)ccc3)O)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C23H27N3O2/c1-16-7-3-4-10-19(16)20-13-24-25-22(20)17-9-6-12-26(14-17)15-18-8-5-11-21(28-2)23(18)27/h3-5,7-8,10-11,13,17,27H,6,9,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: QOBNKXUNEVORAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.460908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69453955
• LogD (pH = 7.4): 1.9686841
• Log P: 2.9291484
• 摩尔折射率: 113.5509 cm^3
• 极化性: 44.366688 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: 3.51
• LOG S: -4.48
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4