2-methyl-1-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 346178
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c1-16-14-20(26)18-6-2-3-7-19(18)25(16)15-21(27)23-12-8-17(9-13-23)22(28)24-10-4-5-11-24/h2-3,6-7,14,17H,4-5,8-13,15H2,1H3
• InChIKey: BBWPOXATRFIEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}quinolin-4-one
• 别名: 2-methyl-1-{2-oxo-2-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]ethyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.979017
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.225644
• LogD (pH = 7.4): 1.2256455
• Log P: 1.2256455
• 摩尔折射率: 110.3113 cm^3
• 极化性: 40.97687 Å^3
• 极化表面积: 60.93 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: 1.91
• LOG S: -3.61
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3