2-[1-(2,2-dimethylpropyl)-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 456319
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H31N3O/c1-21(2,3)16-24-11-10-23(15-19(24)8-12-25)14-17-6-7-20-18(13-17)5-4-9-22-20/h4-7,9,13,19,25H,8,10-12,14-16H2,1-3H3
• InChIKey: ODXAORPGZUTELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(2,2-dimethylpropyl)-4-(6-quinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25844377
• LogD (pH = 7.4): 1.3596354
• Log P: 2.9713457
• 摩尔折射率: 103.5423 cm^3
• 极化性: 42.059097 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: 3.83
• LOG S: -1.7
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6