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

• ChemBase编号: 359556
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C26H34N4O2/c1-20-15-21(9-10-25(20)32-3)16-30-13-12-29(19-24(30)11-14-31)18-23-17-28(2)27-26(23)22-7-5-4-6-8-22/h4-10,15,17,24,31H,11-14,16,18-19H2,1-3H3
• InChIKey: MJGLBCBRVLNZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)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-3-methylphenyl)methyl]-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-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): 0.93711215
• LogD (pH = 7.4): 2.7028074
• Log P: 3.7325459
• 摩尔折射率: 141.2633 cm^3
• 极化性: 51.437363 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: 4.11
• LOG S: -3.48
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7