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

• ChemBase编号: 764882
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1(c(CN2CC(N(Cc3c(c(c(cc3)OC)C)C)CC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C26H34N4O2/c1-20-21(2)26(32-3)9-8-22(20)17-29-14-13-28(18-24(29)10-15-31)19-25-7-5-12-30(25)23-6-4-11-27-16-23/h4-9,11-12,16,24,31H,10,13-15,17-19H2,1-3H3
• InChIKey: HYNNVWQFWFMRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)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-2,3-dimethylphenyl)methyl]-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-2,3-dimethylbenzyl)-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): 0.5276198
• LogD (pH = 7.4): 2.4696605
• Log P: 3.448879
• 摩尔折射率: 140.1099 cm^3
• 极化性: 50.75337 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: 4.33
• LOG S: -2.21
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7