2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 674498
• 分子式: C21H24FN3OS
• 平均质量: 385.4981632
• 单一同位素质量: 385.16241162
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H24FN3OS/c22-18-2-4-21-17(11-18)1-3-19(23-21)13-24-7-8-25(20(14-24)5-9-26)12-16-6-10-27-15-16/h1-4,6,10-11,15,20,26H,5,7-9,12-14H2
• InChIKey: DLRQRQWSDJUHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-fluoro-2-quinolinyl)methyl]-1-(3-thienylmethyl)-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): 0.78236455
• LogD (pH = 7.4): 2.5178099
• Log P: 3.0781305
• 摩尔折射率: 106.8126 cm^3
• 极化性: 42.503426 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.6
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6