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

• ChemBase编号: 393900
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C(CN(Cc2c3ncccc3ccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H31N3O/c26-15-11-21-17-24(13-14-25(21)20-9-2-1-3-10-20)16-19-7-4-6-18-8-5-12-23-22(18)19/h4-8,12,20-21,26H,1-3,9-11,13-17H2
• InChIKey: IEQHHNVZDHTVAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24208936
• LogD (pH = 7.4): 1.0435082
• Log P: 3.148312
• 摩尔折射率: 106.4142 cm^3
• 极化性: 43.16513 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.32
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5