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

• ChemBase编号: 488063
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c3c(nccc3)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H28FN3O2/c1-30-21-8-7-19(23(25)14-21)16-28-12-11-27(17-20(28)9-13-29)15-18-4-2-6-24-22(18)5-3-10-26-24/h2-8,10,14,20,29H,9,11-13,15-17H2,1H3
• InChIKey: YCIZPUQTUOGMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(5-quinolinylmethyl)-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): 0.30257523
• LogD (pH = 7.4): 2.072675
• Log P: 3.0585454
• 摩尔折射率: 116.6922 cm^3
• 极化性: 46.380028 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -1.9
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6