2-{1-[(3-methoxyphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 514994
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(CN(Cc2c3c(nccc3)ccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H29N3O2/c1-29-22-7-2-5-19(15-22)16-27-13-12-26(18-21(27)10-14-28)17-20-6-3-9-24-23(20)8-4-11-25-24/h2-9,11,15,21,28H,10,12-14,16-18H2,1H3
• InChIKey: IJOIIDVGCWBTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-(quinolin-5-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3-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): -0.014519398
• LogD (pH = 7.4): 1.7264853
• Log P: 2.9158435
• 摩尔折射率: 116.4758 cm^3
• 极化性: 46.78497 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: 3.58
• LOG S: -1.89
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6