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

• ChemBase编号: 858602
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(O)cccc2OC)CC1)c1cc(ccc1)C
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)O
• InChI: InChI=1S/C23H27N3O2/c1-16-5-3-6-18(13-16)19-14-24-25-23(19)17-9-11-26(12-10-17)15-20-21(27)7-4-8-22(20)28-2/h3-8,13-14,17,27H,9-12,15H2,1-2H3,(H,24,25)
• InChIKey: LURPCUWBPPPXKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.252555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7977044
• LogD (pH = 7.4): 2.3114479
• Log P: 3.0686827
• 摩尔折射率: 113.6497 cm^3
• 极化性: 44.36578 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: 3.91
• LOG S: -5.0
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4