2-[4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase编号: 366491
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1CC(N(CC1)C)CCO)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C20H27N3O2/c1-4-15-5-6-19-17(12-15)18(11-14(2)21-19)20(25)23-9-8-22(3)16(13-23)7-10-24/h5-6,11-12,16,24H,4,7-10,13H2,1-3H3
• InChIKey: ARAKJAOHPRYNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methylpiperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-methylpiperazin-2-yl]ethanol
• 别名: 2-{4-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16614485
• LogD (pH = 7.4): 1.6117026
• Log P: 1.7949975
• 摩尔折射率: 99.9628 cm^3
• 极化性: 39.465237 Å^3
• 极化表面积: 56.67 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: 1.38
• LOG S: -2.87
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4