8-chloro-2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 488792
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(C(=O)C2CN(Cc3nc4c(Cl)cccc4cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H21ClN4O/c1-24-11-9-22-20(24)19(26)15-5-3-10-25(12-15)13-16-8-7-14-4-2-6-17(21)18(14)23-16/h2,4,6-9,11,15H,3,5,10,12-13H2,1H3
• InChIKey: JYDBSEPNQFTKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}quinoline
• 别名: {1-[(8-chloro-2-quinolinyl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.793558
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.169808
• LogD (pH = 7.4): 3.1712916
• Log P: 3.2238219
• 摩尔折射率: 102.1783 cm^3
• 极化性: 40.74825 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4