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

• ChemBase编号: 667924
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: N1(Cc2c3ncccc3ccc2)CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H31N3O/c29-18-13-24-20-27(19-23-11-4-10-22-12-5-14-26-25(22)23)16-17-28(24)15-6-9-21-7-2-1-3-8-21/h1-5,7-8,10-12,14,24,29H,6,9,13,15-20H2
• InChIKey: WBGHWBUEJHZAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-phenylpropyl)-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-phenylpropyl)-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(3-phenylpropyl)-4-(8-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): 0.63509774
• LogD (pH = 7.4): 2.2604673
• Log P: 3.8067446
• 摩尔折射率: 119.3686 cm^3
• 极化性: 47.926655 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.18
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8