N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 685847
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)CN(C1CCNCC1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CN(C1CCNCC1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-23(16-8-11-21-12-9-16)14-19(25)24(2)13-15-6-7-18(26-3)20-17(15)5-4-10-22-20/h4-7,10,16,21H,8-9,11-14H2,1-3H3
• InChIKey: GSIZQILURYUHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[(8-methoxyquinolin-5-yl)methyl]-N~1~,N~2~-dimethyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6768856
• LogD (pH = 7.4): -2.0802808
• Log P: 0.676777
• 摩尔折射率: 102.8418 cm^3
• 极化性: 41.425903 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6