4-methyl-2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]quinoline

• ChemBase编号: 792376
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)C2CN(c3nc4c(c(c3)C)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-14-12-18(22-17-8-4-3-7-16(14)17)24-10-5-6-15(13-24)19(25)20-21-9-11-23(20)2/h3-4,7-9,11-12,15H,5-6,10,13H2,1-2H3
• InChIKey: KKMAJVQAGIFJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]quinoline
• IUPAC传统名: 4-methyl-2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]quinoline
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(4-methyl-2-quinolinyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.5654745
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8466444
• LogD (pH = 7.4): 3.7663975
• Log P: 3.8128314
• 摩尔折射率: 99.1363 cm^3
• 极化性: 38.404675 Å^3
• 极化表面积: 51.02 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: 1.47
• LOG S: -2.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3