2-{1-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]piperidin-2-yl}acetamide

• ChemBase编号: 676301
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(c(cc(n1)CN1C(CC(=O)N)CCCC1)O)c(ccc2C)C
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H25N3O2/c1-12-6-7-13(2)19-18(12)16(23)9-14(21-19)11-22-8-4-3-5-15(22)10-17(20)24/h6-7,9,15H,3-5,8,10-11H2,1-2H3,(H2,20,24)(H,21,23)
• InChIKey: JNGQCGLRBSGEEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.38258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44209132
• LogD (pH = 7.4): 2.1594796
• Log P: 2.695233
• 摩尔折射率: 94.4815 cm^3
• 极化性: 37.82039 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.64
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4