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

• ChemBase编号: 436290
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H31N3O2/c1-2-30-25-8-4-3-6-22(25)18-28-14-13-27(19-23(28)11-15-29)17-20-9-10-24-21(16-20)7-5-12-26-24/h3-10,12,16,23,29H,2,11,13-15,17-19H2,1H3
• InChIKey: FMCQCQCOAYGEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-ethoxybenzyl)-4-(6-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): 0.6173483
• LogD (pH = 7.4): 2.4084563
• Log P: 3.2726514
• 摩尔折射率: 121.2244 cm^3
• 极化性: 48.630753 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -1.56
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6