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

• ChemBase编号: 333583
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C26H34N4O2/c1-20-16-24(30-11-4-10-27-30)7-6-23(20)18-28-12-13-29(25(19-28)9-14-31)17-22-5-8-26(32-3)21(2)15-22/h4-8,10-11,15-16,25,31H,9,12-14,17-19H2,1-3H3
• InChIKey: XSVALJPJSPFBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-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): 0.9294127
• LogD (pH = 7.4): 2.6658785
• Log P: 3.87085
• 摩尔折射率: 130.9986 cm^3
• 极化性: 50.743702 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: 4.7
• LOG S: -3.56
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7