2-{4-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]piperidin-1-yl}acetamide

• ChemBase编号: 529843
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c(c(cc(n1)NC1CCN(CC(=O)N)CC1)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(NC1CCN(CC1)CC(=O)N)cc2C)OC
• InChI: InChI=1S/C19H26N4O3/c1-12-10-17(21-13-6-8-23(9-7-13)11-16(20)24)22-19-15(26-3)5-4-14(25-2)18(12)19/h4-5,10,13H,6-9,11H2,1-3H3,(H2,20,24)(H,21,22)
• InChIKey: HGVWCSDWVRFOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]piperidin-1-yl}acetamide
• 别名: 2-{4-[(5,8-dimethoxy-4-methylquinolin-2-yl)amino]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.035128
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8282299
• LogD (pH = 7.4): 0.91518396
• Log P: 1.0940619
• 摩尔折射率: 101.8121 cm^3
• 极化性: 39.774826 Å^3
• 极化表面积: 89.71 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.99
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6