2-[1-methyl-4-(quinolin-5-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 446717
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(Cc2c3c(nccc3)ccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C17H23N3O/c1-19-9-10-20(13-15(19)7-11-21)12-14-4-2-6-17-16(14)5-3-8-18-17/h2-6,8,15,21H,7,9-13H2,1H3
• InChIKey: XMIPMHIRFKIPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-4-(quinolin-5-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-methyl-4-(quinolin-5-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-methyl-4-(5-quinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6989727
• LogD (pH = 7.4): 0.0015322214
• Log P: 1.3490416
• 摩尔折射率: 85.4 cm^3
• 极化性: 34.67264 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -0.62
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4