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

• ChemBase编号: 409032
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H23N3O2/c1-19-17(22)16-9-5-6-10-21(16)12-14-11-13-7-3-4-8-15(13)20(2)18(14)23/h3-4,7-8,11,16H,5-6,9-10,12H2,1-2H3,(H,19,22)
• InChIKey: AMFPFNNDAREDEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.531576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7046976
• LogD (pH = 7.4): 0.9131635
• Log P: 1.2417735
• 摩尔折射率: 90.9445 cm^3
• 极化性: 34.72902 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.56
• LOG S: -2.82
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3