8-methyl-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 486956
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C18H23N3O/c1-3-7-20-8-10-21(11-9-20)13-16-12-15-6-4-5-14(2)17(15)19-18(16)22/h3-6,12H,1,7-11,13H2,2H3,(H,19,22)
• InChIKey: MOKAOVNTBBYTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 3-[(4-allylpiperazin-1-yl)methyl]-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.056029655
• LogD (pH = 7.4): 1.7168051
• Log P: 2.512459
• 摩尔折射率: 93.3918 cm^3
• 极化性: 34.75073 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.19
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4