N-[1-(6-chloro-2-methylquinoline-4-carbonyl)piperidin-3-yl]acetamide

• ChemBase编号: 542229
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)N1CC(NC(=O)C)CCC1
• Canonical SMILES: CC(=O)NC1CCCN(C1)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C18H20ClN3O2/c1-11-8-16(15-9-13(19)5-6-17(15)20-11)18(24)22-7-3-4-14(10-22)21-12(2)23/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,21,23)
• InChIKey: QDHHQTFLIXLEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloro-2-methylquinoline-4-carbonyl)piperidin-3-yl]acetamide
• IUPAC传统名: N-[1-(6-chloro-2-methylquinoline-4-carbonyl)piperidin-3-yl]acetamide
• 别名: N-{1-[(6-chloro-2-methylquinolin-4-yl)carbonyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.800665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6512554
• LogD (pH = 7.4): 1.651729
• Log P: 1.6517351
• 摩尔折射率: 92.8522 cm^3
• 极化性: 36.776817 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2