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

• ChemBase编号: 659478
• 分子式: C20H27F2N3OS
• 平均质量: 395.5096864
• 单一同位素质量: 395.18428994
• SMILES: n1c(csc1CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C20H27F2N3OS/c1-14(2)19-13-27-20(23-19)12-24-6-7-25(16(11-24)5-8-26)10-15-3-4-17(21)18(22)9-15/h3-4,9,13-14,16,26H,5-8,10-12H2,1-2H3
• InChIKey: XPUQAKDJWAWVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[(4-isopropyl-1,3-thiazol-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): 1.9778191
• LogD (pH = 7.4): 3.2083101
• Log P: 3.3081155
• 摩尔折射率: 104.8524 cm^3
• 极化性: 40.167152 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.05
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6