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

• ChemBase编号: 336310
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: n1(c2nccs2)c(CN2CC(N(Cc3cc(c(cc3)OC)C)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccn1c1nccs1
• InChI: InChI=1S/C23H30N4O2S/c1-18-14-19(5-6-22(18)29-2)15-26-11-10-25(16-20(26)7-12-28)17-21-4-3-9-27(21)23-24-8-13-30-23/h3-6,8-9,13-14,20,28H,7,10-12,15-17H2,1-2H3
• InChIKey: NRFWOFBHVVNLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[1-(1,3-thiazol-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-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-3-methylbenzyl)-4-{[1-(1,3-thiazol-2-yl)-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): 0.98204994
• LogD (pH = 7.4): 2.7515452
• Log P: 3.4961727
• 摩尔折射率: 131.9073 cm^3
• 极化性: 46.96188 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: 3.74
• LOG S: -2.67
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7