2,6-dimethyl-N-(1-methyl-6-oxopiperidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 569302
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC1CN(C(=O)CC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C18H21N3O2/c1-11-4-6-16-14(8-11)15(9-12(2)19-16)18(23)20-13-5-7-17(22)21(3)10-13/h4,6,8-9,13H,5,7,10H2,1-3H3,(H,20,23)
• InChIKey: ZZSIJKJRYLZWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-(1-methyl-6-oxopiperidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-(1-methyl-6-oxopiperidin-3-yl)quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-(1-methyl-6-oxo-3-piperidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.29226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3767599
• LogD (pH = 7.4): 1.3822469
• Log P: 1.3823173
• 摩尔折射率: 88.4429 cm^3
• 极化性: 34.83359 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: 1.49
• LOG S: -2.74
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2