6-ethoxy-3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 769881
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H29N3O2/c1-3-26-19-7-8-20-16(11-19)10-17(21(25)22-20)12-23-13-18(14-23)24-9-5-4-6-15(24)2/h7-8,10-11,15,18H,3-6,9,12-14H2,1-2H3,(H,22,25)
• InChIKey: JJAYLNPPYOSWRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41124135
• LogD (pH = 7.4): 1.1790531
• Log P: 2.7936327
• 摩尔折射率: 106.6307 cm^3
• 极化性: 40.523895 Å^3
• 极化表面积: 44.81 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: 2.84
• LOG S: -4.22
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5