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

• ChemBase编号: 823512
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c1-17-15-21(27)19-5-2-3-6-20(19)26(17)16-22(28)24-12-7-18(8-13-24)9-14-25-11-4-10-23-25/h2-6,10-11,15,18H,7-9,12-14,16H2,1H3
• InChIKey: HGXGXJNGQIIVNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.979052
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1711488
• LogD (pH = 7.4): 2.1712844
• Log P: 2.171286
• 摩尔折射率: 122.6932 cm^3
• 极化性: 41.287544 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.99
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5