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

• ChemBase编号: 347898
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: n1(c(CN2CC(N(Cc3cc(c(cc3)OC)C)CC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H32N4O2/c1-20-15-21(7-8-25(20)31-2)17-28-13-12-27(18-23(28)9-14-30)19-24-6-4-11-29(24)22-5-3-10-26-16-22/h3-8,10-11,15-16,23,30H,9,12-14,17-19H2,1-2H3
• InChIKey: SZXXILOMQZVZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-3-methylbenzyl)-4-{[1-(3-pyridinyl)-1H-pyrrol-2-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): 0.16725942
• LogD (pH = 7.4): 2.1036174
• Log P: 2.9354575
• 摩尔折射率: 135.0687 cm^3
• 极化性: 48.98703 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: 3.93
• LOG S: -2.32
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7