6-ethoxy-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 606999
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H25N3O2/c1-2-27-20-3-4-21-18(14-20)13-19(22(26)24-21)15-25-11-7-17(8-12-25)16-5-9-23-10-6-16/h3-6,9-10,13-14,17H,2,7-8,11-12,15H2,1H3,(H,24,26)
• InChIKey: YZOJSCBSHIXPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.06524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42643532
• LogD (pH = 7.4): 1.4160484
• Log P: 2.6733217
• 摩尔折射率: 108.9783 cm^3
• 极化性: 40.97659 Å^3
• 极化表面积: 54.46 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: 2.86
• LOG S: -2.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5