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

• ChemBase编号: 865917
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C20H27N3O3/c1-3-26-18-6-7-19-16(10-18)9-17(20(25)22-19)13-23-8-4-5-15(12-23)11-21-14(2)24/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: MYYAMRZOZXGMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6930017
• LogD (pH = 7.4): 0.064059705
• Log P: 1.1519867
• 摩尔折射率: 103.8944 cm^3
• 极化性: 39.09056 Å^3
• 极化表面积: 70.67 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: 1.73
• LOG S: -3.28
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6