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

• ChemBase编号: 838086
• 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(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H23N3O2/c1-12-3-4-14-10-15(18(23)20-17(14)9-12)11-21-7-5-16(6-8-21)19-13(2)22/h3-4,9-10,16H,5-8,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: QGBUDSKPPICDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6799493
• LogD (pH = 7.4): 0.094170794
• Log P: 0.964114
• 摩尔折射率: 93.0046 cm^3
• 极化性: 34.652214 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.69
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3