8-chloro-4-[4-(4-methoxybutyl)piperazine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 596210
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(C(=O)N2CCN(CC2)CCCCOC)c2c(nc(c1)C)c(Cl)ccc2
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-15-14-17(16-6-5-7-18(21)19(16)22-15)20(25)24-11-9-23(10-12-24)8-3-4-13-26-2/h5-7,14H,3-4,8-13H2,1-2H3
• InChIKey: RCQFAKFYQOZEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-4-[4-(4-methoxybutyl)piperazine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 8-chloro-4-[4-(4-methoxybutyl)piperazine-1-carbonyl]-2-methylquinoline
• 别名: 8-chloro-4-{[4-(4-methoxybutyl)piperazin-1-yl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5864711
• LogD (pH = 7.4): 2.208314
• Log P: 2.5417743
• 摩尔折射率: 104.851 cm^3
• 极化性: 41.492348 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.68
• LOG S: -3.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6