6-chloro-4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 435530
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(C(=O)N2CCN(CC2)CCCOC)c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H24ClN3O2/c1-14-12-17(16-13-15(20)4-5-18(16)21-14)19(24)23-9-7-22(8-10-23)6-3-11-25-2/h4-5,12-13H,3,6-11H2,1-2H3
• InChIKey: OTCMITLEGQEWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 6-chloro-4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-2-methylquinoline
• 别名: 6-chloro-4-{[4-(3-methoxypropyl)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): 0.121153764
• LogD (pH = 7.4): 1.7192482
• Log P: 2.0244114
• 摩尔折射率: 100.2064 cm^3
• 极化性: 39.624302 Å^3
• 极化表面积: 45.67 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: 1.78
• LOG S: -3.36
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5