2-{1-[(4-fluorophenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 353974
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H26FN3O/c24-21-6-3-18(4-7-21)16-27-12-11-26(17-22(27)9-13-28)15-19-5-8-23-20(14-19)2-1-10-25-23/h1-8,10,14,22,28H,9,11-13,15-17H2
• InChIKey: WDEGQUHHNDVIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(6-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): 0.53524494
• LogD (pH = 7.4): 2.32476
• Log P: 3.2162166
• 摩尔折射率: 110.229 cm^3
• 极化性: 43.879143 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: -1.99
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6