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

• ChemBase编号: 639452
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(CN(Cc2ccc(n3nccc3)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H32N4O2/c1-20-16-22(6-9-25(20)31-2)18-28-14-13-27(19-24(28)10-15-30)17-21-4-7-23(8-5-21)29-12-3-11-26-29/h3-9,11-12,16,24,30H,10,13-15,17-19H2,1-2H3
• InChIKey: UEPUXPSMKRFOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[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-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-4-[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): 0.53772974
• LogD (pH = 7.4): 2.3000329
• Log P: 3.3574288
• 摩尔折射率: 125.9574 cm^3
• 极化性: 48.97762 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: 4.25
• LOG S: -2.74
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7