2-{1-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-2-yl}acetamide

• ChemBase编号: 344990
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C(CC(=O)N)CCCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCCC1CC(=O)N
• InChI: InChI=1S/C19H25N3O3/c1-2-25-16-6-7-17-13(10-16)9-14(19(24)21-17)12-22-8-4-3-5-15(22)11-18(20)23/h6-7,9-10,15H,2-5,8,11-12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: IXDDDPAAGLOCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.735797
• LogD (pH = 7.4): -0.11875429
• Log P: 1.4379915
• 摩尔折射率: 98.768 cm^3
• 极化性: 37.250675 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 6