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

• ChemBase编号: 395775
• 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)c1cc(ccc1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O2/c1-16-6-3-7-17(12-16)20-13-24-25-22(20)18-9-5-11-26(14-18)15-19-8-4-10-21(28-2)23(19)27/h3-4,6-8,10,12-13,18,27H,5,9,11,14-15H2,1-2H3,(H,24,25)
• InChIKey: QLQHCJIHPCGHGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.461121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6928823
• LogD (pH = 7.4): 1.9622151
• Log P: 2.9228828
• 摩尔折射率: 113.5509 cm^3
• 极化性: 44.366875 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: 3.81
• LOG S: -4.97
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4