6-methyl-4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 412454
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-14(2)26-10-8-23-21(26)16-5-4-9-25(13-16)22(28)18-12-20(27)24-19-7-6-15(3)11-17(18)19/h6-8,10-12,14,16H,4-5,9,13H2,1-3H3,(H,24,27)
• InChIKey: YZXSSYLRRYMWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0142436
• LogD (pH = 7.4): 2.6419132
• Log P: 2.669324
• 摩尔折射率: 111.037 cm^3
• 极化性: 41.288612 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3