2-[4-(quinolin-8-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 515344
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(CN(Cc2c3ncccc3ccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C21H25N3OS/c25-11-6-20-15-23(9-10-24(20)13-17-7-12-26-16-17)14-19-4-1-3-18-5-2-8-22-21(18)19/h1-5,7-8,12,16,20,25H,6,9-11,13-15H2
• InChIKey: FJZLUWJVBFKCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(quinolin-8-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(quinolin-8-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(8-quinolinylmethyl)-1-(3-thienylmethyl)-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): 0.042903744
• LogD (pH = 7.4): 1.8072132
• Log P: 2.8539567
• 摩尔折射率: 107.1184 cm^3
• 极化性: 42.88707 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: 3.31
• LOG S: -2.0
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6