2-methyl-1-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 833567
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H24N4O3/c1-14-11-19(26)17-5-3-4-6-18(17)25(14)13-21(27)24-9-7-16(8-10-24)12-20-22-15(2)23-28-20/h3-6,11,16H,7-10,12-13H2,1-2H3
• InChIKey: IVWNPKAGAJHYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)quinolin-4-one
• 别名: 2-methyl-1-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.979052
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.065708
• LogD (pH = 7.4): 2.0657094
• Log P: 2.0657094
• 摩尔折射率: 108.8253 cm^3
• 极化性: 39.53788 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4