2-{1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}acetamide

• ChemBase编号: 488912
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CC1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H23N3O2/c1-12-2-3-14-10-15(18(23)20-16(14)8-12)11-21-6-4-13(5-7-21)9-17(19)22/h2-3,8,10,13H,4-7,9,11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: HMGHRANAKAKOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}acetamide
• IUPAC传统名: 2-{1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl}acetamide
• 别名: 2-{1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.5585985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.433408
• LogD (pH = 7.4): 0.327376
• Log P: 1.3888592
• 摩尔折射率: 92.9582 cm^3
• 极化性: 34.652214 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 4