3-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-methoxyquinoline

• ChemBase编号: 824212
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc2ccccc2nc1OC
• InChI: InChI=1S/C20H29N3O/c1-5-18-14-22(10-11-23(18)15(2)3)13-17-12-16-8-6-7-9-19(16)21-20(17)24-4/h6-9,12,15,18H,5,10-11,13-14H2,1-4H3
• InChIKey: BNNZAAYEZCWGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-methoxyquinoline
• IUPAC传统名: 3-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-2-methoxyquinoline
• 别名: 3-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-2-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8441405
• LogD (pH = 7.4): 2.4162452
• Log P: 4.0686836
• 摩尔折射率: 99.459 cm^3
• 极化性: 40.273804 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 3.16
• LOG S: -3.28
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5