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

• ChemBase编号: 844772
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1(C(CN(Cc2nc3c(cc2)cccc3)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H26FN3O/c24-20-8-5-18(6-9-20)15-27-13-12-26(17-22(27)11-14-28)16-21-10-7-19-3-1-2-4-23(19)25-21/h1-10,22,28H,11-17H2
• InChIKey: NXRVPIFUPDVHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(quinolin-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(quinolin-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(2-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): 1.2296158
• LogD (pH = 7.4): 2.8984094
• Log P: 3.2976885
• 摩尔折射率: 109.7068 cm^3
• 极化性: 43.88031 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: -2.6
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6