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

• ChemBase编号: 456626
• 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)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C21H24N4O2/c1-3-24-13-10-22-20(24)15-8-11-25(12-9-15)21(26)17-14-19(27-2)23-18-7-5-4-6-16(17)18/h4-7,10,13-15H,3,8-9,11-12H2,1-2H3
• InChIKey: TZBIMUKWLHSIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxyquinoline
• IUPAC传统名: 4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methoxyquinoline
• 别名: 4-{[4-(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): 2.037946
• LogD (pH = 7.4): 2.689659
• Log P: 2.7204602
• 摩尔折射率: 104.4648 cm^3
• 极化性: 40.788383 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: 2.33
• LOG S: -3.85
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4