3-[(3,4-dimethylpiperazin-1-yl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 755377
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC(N(CC1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-12-10-20(7-6-19(12)2)11-14-8-13-4-5-15(22-3)9-16(13)18-17(14)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,21)
• InChIKey: YTPWIORCQCUSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethylpiperazin-1-yl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3,4-dimethylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
• 别名: 3-[(3,4-dimethylpiperazin-1-yl)methyl]-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4254824
• LogD (pH = 7.4): 0.3074615
• Log P: 1.5266916
• 摩尔折射率: 90.0699 cm^3
• 极化性: 33.88268 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.82
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3