1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 412329
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C17H21N3O2/c1-11-4-5-12-8-14(17(22)19-15(12)7-11)10-20-6-2-3-13(9-20)16(18)21/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: UJDREUKDZRXXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.558091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7528422
• LogD (pH = 7.4): -0.090082206
• Log P: 1.356165
• 摩尔折射率: 88.2291 cm^3
• 极化性: 32.811 Å^3
• 极化表面积: 75.43 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: 1.31
• LOG S: -2.5
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3