2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 321202
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C27H36N4O2/c1-20-21(2)26(33-4)11-10-23(20)18-31-14-13-30(19-25(31)12-15-32)17-24-16-29(3)28-27(24)22-8-6-5-7-9-22/h5-11,16,25,32H,12-15,17-19H2,1-4H3
• InChIKey: LPYREEJXHRULCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3538737
• LogD (pH = 7.4): 3.1031008
• Log P: 4.2459674
• 摩尔折射率: 146.3045 cm^3
• 极化性: 53.20384 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.51
• LOG S: -3.54
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7