2-{1-[(3,4-difluorophenyl)methyl]-4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 467336
• 分子式: C19H26F2N4OS
• 平均质量: 396.4977464
• 单一同位素质量: 396.17953891
• SMILES: c1(ncc(s1)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H26F2N4OS/c1-23(2)19-22-10-16(27-19)13-24-6-7-25(15(12-24)5-8-26)11-14-3-4-17(20)18(21)9-14/h3-4,9-10,15,26H,5-8,11-13H2,1-2H3
• InChIKey: YMNWZSAGLHJSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3,4-difluorobenzyl)-4-{[2-(dimethylamino)-1,3-thiazol-5-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): 0.8871057
• LogD (pH = 7.4): 2.482373
• Log P: 2.78479
• 摩尔折射率: 105.4185 cm^3
• 极化性: 39.567116 Å^3
• 极化表面积: 42.84 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: 3.09
• LOG S: -2.66
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6