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

• ChemBase编号: 679044
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-19-14-20(8-9-24(19)31-2)16-29-12-11-28(18-23(29)10-13-30)17-22-15-26-27-25(22)21-6-4-3-5-7-21/h3-9,14-15,23,30H,10-13,16-18H2,1-2H3,(H,26,27)
• InChIKey: QKGWCPKGGHPHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(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-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-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): 0.83505106
• LogD (pH = 7.4): 2.6031995
• Log P: 3.6088698
• 摩尔折射率: 126.0473 cm^3
• 极化性: 49.67466 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: 4.09
• LOG S: -2.79
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7