2-[4-(8-methoxy-4-methylquinolin-2-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 569207
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1c(N2CC(N(CC=C(C)C)CC2)CCO)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H31N3O2/c1-16(2)8-10-24-11-12-25(15-18(24)9-13-26)21-14-17(3)19-6-5-7-20(27-4)22(19)23-21/h5-8,14,18,26H,9-13,15H2,1-4H3
• InChIKey: LJYAKKVZLMJTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(8-methoxy-4-methylquinolin-2-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(8-methoxy-4-methylquinolin-2-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(8-methoxy-4-methyl-2-quinolinyl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4632324
• LogD (pH = 7.4): 3.2174056
• Log P: 3.8271425
• 摩尔折射率: 112.222 cm^3
• 极化性: 43.827427 Å^3
• 极化表面积: 48.83 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: 2.57
• LOG S: -3.08
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6