4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 548095
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CCN(CC2)CCCOC)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H25N3O3/c1-14-4-5-17-15(12-14)16(13-18(23)20-17)19(24)22-9-7-21(8-10-22)6-3-11-25-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,20,23)
• InChIKey: BJABBGTWXYHFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(3-methoxypropyl)piperazine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[4-(3-methoxypropyl)piperazin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82634836
• LogD (pH = 7.4): 0.7833613
• Log P: 1.1021643
• 摩尔折射率: 99.8942 cm^3
• 极化性: 37.184406 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.51
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5