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

• ChemBase编号: 826440
• 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)c(Cl)ccc2
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-14-13-16(15-5-3-6-17(20)18(15)21-14)19(24)23-10-8-22(9-11-23)7-4-12-25-2/h3,5-6,13H,4,7-12H2,1-2H3
• InChIKey: NQZCABXBWZFANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 8-chloro-4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-2-methylquinoline
• 别名: 8-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): 0.124592096
• LogD (pH = 7.4): 1.7208958
• Log P: 2.0244114
• 摩尔折射率: 100.2064 cm^3
• 极化性: 39.650524 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: 1.38
• LOG S: -3.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5