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

• ChemBase编号: 843278
• 分子式: C21H24F2N4OS
• 平均质量: 418.5032664
• 单一同位素质量: 418.16388885
• SMILES: n1(c2nccs2)c(CN2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H24F2N4OS/c22-19-4-3-16(12-20(19)23)13-26-9-8-25(14-17(26)5-10-28)15-18-2-1-7-27(18)21-24-6-11-29-21/h1-4,6-7,11-12,17,28H,5,8-10,13-15H2
• InChIKey: UKYVNWXADFIMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3,4-difluorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4783269
• LogD (pH = 7.4): 3.0968146
• Log P: 3.4258265
• 摩尔折射率: 120.8357 cm^3
• 极化性: 42.04184 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -2.84
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7