2-{1-[(2-methylphenyl)methyl]-4-(quinolin-8-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 595501
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c3ncccc3ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H29N3O/c1-19-6-2-3-7-21(19)17-27-14-13-26(18-23(27)11-15-28)16-22-9-4-8-20-10-5-12-25-24(20)22/h2-10,12,23,28H,11,13-18H2,1H3
• InChIKey: JODNAOIPAJJUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-(quinolin-8-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-(quinolin-8-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-methylbenzyl)-4-(8-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): 0.5082707
• LogD (pH = 7.4): 2.1928742
• Log P: 3.5869362
• 摩尔折射率: 115.0538 cm^3
• 极化性: 46.075916 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: 4.11
• LOG S: -2.3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6