7-chloro-2-methyl-4-[4-(2-propoxyethyl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 669898
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-3-11-26-12-10-23-6-8-24(9-7-23)20(25)18-13-15(2)22-19-14-16(21)4-5-17(18)19/h4-5,13-14H,3,6-12H2,1-2H3
• InChIKey: CXDLYGCLTFZADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-4-[4-(2-propoxyethyl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 7-chloro-2-methyl-4-[4-(2-propoxyethyl)piperazine-1-carbonyl]quinoline
• 别名: 7-chloro-2-methyl-4-{[4-(2-propoxyethyl)piperazin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5230784
• LogD (pH = 7.4): 2.7461202
• Log P: 2.8437822
• 摩尔折射率: 104.6136 cm^3
• 极化性: 41.47073 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: 2.46
• LOG S: -4.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6