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

• ChemBase编号: 646764
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H29N3O/c28-16-11-23-19-26(14-15-27(23)13-10-20-5-2-1-3-6-20)18-21-8-9-24-22(17-21)7-4-12-25-24/h1-9,12,17,23,28H,10-11,13-16,18-19H2
• InChIKey: QUBSMJIQRVJNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-phenylethyl)-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-phenylethyl)-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(2-phenylethyl)-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): 0.30965185
• LogD (pH = 7.4): 2.0380828
• Log P: 3.362176
• 摩尔折射率: 114.7676 cm^3
• 极化性: 46.077774 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: 3.98
• LOG S: -2.65
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7