4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxyquinoline

• ChemBase编号: 540637
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C21H24N4O2/c1-3-24-12-10-22-20(24)15-7-6-11-25(14-15)21(26)17-13-19(27-2)23-18-9-5-4-8-16(17)18/h4-5,8-10,12-13,15H,3,6-7,11,14H2,1-2H3
• InChIKey: NAFHWTAWLGQBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxyquinoline
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methoxyquinoline
• 别名: 4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.207541
• LogD (pH = 7.4): 2.847316
• Log P: 2.8763676
• 摩尔折射率: 104.3108 cm^3
• 极化性: 40.788292 Å^3
• 极化表面积: 60.25 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: 2.37
• LOG S: -3.88
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4