8-(4-methanesulfonylpiperazine-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 707869
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c3c(c(=O)cc([nH]3)C)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(C)cc2=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H19N3O4S/c1-11-10-14(20)12-4-3-5-13(15(12)17-11)16(21)18-6-8-19(9-7-18)24(2,22)23/h3-5,10H,6-9H2,1-2H3,(H,17,20)
• InChIKey: VIBRAVBFFCDREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methanesulfonylpiperazine-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-(4-methanesulfonylpiperazine-1-carbonyl)-2-methyl-1H-quinolin-4-one
• 别名: 2-methyl-8-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.709408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.019045169
• LogD (pH = 7.4): 0.018845482
• Log P: 0.019047817
• 摩尔折射率: 93.6319 cm^3
• 极化性: 34.610523 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1