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

• ChemBase编号: 351128
• 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)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H32N4O2/c1-20-16-21(8-9-24(20)31-2)17-28-14-13-27(18-22(28)10-15-30)19-23-6-5-12-29(23)25-7-3-4-11-26-25/h3-9,11-12,16,22,30H,10,13-15,17-19H2,1-2H3
• InChIKey: VVZKSRRSLYHQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[1-(pyridin-2-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-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-3-methylbenzyl)-4-{[1-(2-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): 0.93435013
• LogD (pH = 7.4): 2.712563
• Log P: 3.529915
• 摩尔折射率: 135.3822 cm^3
• 极化性: 48.299847 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: -3.46
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7