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

• ChemBase编号: 648681
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H34N4O2/c1-19-20(2)25(32-3)10-9-22(19)17-30-13-12-29(18-24(30)11-14-31)16-23-15-27-28-26(23)21-7-5-4-6-8-21/h4-10,15,24,31H,11-14,16-18H2,1-3H3,(H,27,28)
• InChIKey: MBBYZTWOBHBYSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2445577
• LogD (pH = 7.4): 2.9968321
• Log P: 4.122291
• 摩尔折射率: 131.0885 cm^3
• 极化性: 51.441135 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 4.49
• LOG S: -2.86
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7