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

• ChemBase编号: 385478
• 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)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C26H34N4O2/c1-20-21(2)25(32-3)10-9-22(20)17-29-15-14-28(18-23(29)11-16-31)19-24-7-6-13-30(24)26-8-4-5-12-27-26/h4-10,12-13,23,31H,11,14-19H2,1-3H3
• InChIKey: CYTCEHJHAJONCB-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-2-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-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-2,3-dimethylbenzyl)-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): 1.3012958
• LogD (pH = 7.4): 3.0770133
• Log P: 4.0433364
• 摩尔折射率: 140.4234 cm^3
• 极化性: 50.065884 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: -3.08
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7