2-{1-[(4-fluorophenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 405964
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1(C(CN(Cc2c3c(nccc3)ccc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccc2c1cccn2
• InChI: InChI=1S/C23H26FN3O/c24-20-8-6-18(7-9-20)15-27-13-12-26(17-21(27)10-14-28)16-19-3-1-5-23-22(19)4-2-11-25-23/h1-9,11,21,28H,10,12-17H2
• InChIKey: KIJIOHRLEOWHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(5-quinolinylmethyl)-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): 0.3271844
• LogD (pH = 7.4): 2.0775375
• Log P: 3.2162166
• 摩尔折射率: 110.229 cm^3
• 极化性: 43.879883 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: 3.81
• LOG S: -2.39
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6