3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,6-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 845581
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C22H26N4O2/c1-4-25-12-9-23-21(25)16-7-10-26(11-8-16)22(28)18-14-24(3)19-6-5-15(2)13-17(19)20(18)27/h5-6,9,12-14,16H,4,7-8,10-11H2,1-3H3
• InChIKey: DKRBHCDAIPWETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,6-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,6-dimethylquinolin-4-one
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,6-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.699199
• LogD (pH = 7.4): 2.3509161
• Log P: 2.3817172
• 摩尔折射率: 110.8216 cm^3
• 极化性: 41.213806 Å^3
• 极化表面积: 58.44 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: 1.3
• LOG S: -3.07
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3