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

• ChemBase编号: 742963
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H24N2O3/c1-3-23-15-6-8-20(9-7-15)12-14-10-13-4-5-16(22-2)11-17(13)19-18(14)21/h4-5,10-11,15H,3,6-9,12H2,1-2H3,(H,19,21)
• InChIKey: ILZGSBAZPPWKSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2612894
• LogD (pH = 7.4): 0.49624187
• Log P: 1.580991
• 摩尔折射率: 92.8251 cm^3
• 极化性: 34.88892 Å^3
• 极化表面积: 50.8 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: 2.74
• LOG S: -3.85
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5