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

• ChemBase编号: 448673
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(CN(Cc2c3ncccc3ccc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccc2c1nccc2
• InChI: InChI=1S/C21H31N3O/c1-17(2)8-11-24-13-12-23(16-20(24)9-14-25)15-19-6-3-5-18-7-4-10-22-21(18)19/h3-7,10,17,20,25H,8-9,11-16H2,1-2H3
• InChIKey: HLGFRBHRGSJQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(3-methylbutyl)-4-(8-quinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35100904
• LogD (pH = 7.4): 1.1139203
• Log P: 2.9599597
• 摩尔折射率: 103.8222 cm^3
• 极化性: 42.060192 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.06
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6