2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-methylquinoline

• ChemBase编号: 477961
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc2c(cc1C)cccc2)N1CCN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCN(CC1)c1nc2ccccc2cc1C
• InChI: InChI=1S/C20H25N5/c1-3-24-9-8-21-19(24)15-23-10-12-25(13-11-23)20-16(2)14-17-6-4-5-7-18(17)22-20/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: DRJYVLXQFBVLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-methylquinoline
• IUPAC传统名: 2-{4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl}-3-methylquinoline
• 别名: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4041734
• LogD (pH = 7.4): 3.4080718
• Log P: 3.4535964
• 摩尔折射率: 102.3524 cm^3
• 极化性: 39.897842 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.88
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4