8-methoxy-2-methyl-5-[4-(piperidine-1-carbonyl)phenyl]quinoline

• ChemBase编号: 632558
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c12c(nc(cc2)C)c(ccc1c1ccc(C(=O)N2CCCCC2)cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H24N2O2/c1-16-6-11-20-19(12-13-21(27-2)22(20)24-16)17-7-9-18(10-8-17)23(26)25-14-4-3-5-15-25/h6-13H,3-5,14-15H2,1-2H3
• InChIKey: UMCBUEJBJBPSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-[4-(piperidine-1-carbonyl)phenyl]quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-[4-(piperidine-1-carbonyl)phenyl]quinoline
• 别名: 8-methoxy-2-methyl-5-[4-(piperidin-1-ylcarbonyl)phenyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8973458
• LogD (pH = 7.4): 3.9001474
• Log P: 3.9001832
• 摩尔折射率: 107.184 cm^3
• 极化性: 43.568737 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.45
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3