2,6,8-trimethyl-N-(1-methyl-6-oxopiperidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 634405
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(C(=O)NC3CN(C(=O)CC3)C)cc(nc1c(cc(c2)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C19H23N3O2/c1-11-7-12(2)18-15(8-11)16(9-13(3)20-18)19(24)21-14-5-6-17(23)22(4)10-14/h7-9,14H,5-6,10H2,1-4H3,(H,21,24)
• InChIKey: SCATZZZJRWKRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-N-(1-methyl-6-oxopiperidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 2,6,8-trimethyl-N-(1-methyl-6-oxopiperidin-3-yl)quinoline-4-carboxamide
• 别名: 2,6,8-trimethyl-N-(1-methyl-6-oxo-3-piperidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.46445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8902341
• LogD (pH = 7.4): 1.8956689
• Log P: 1.8957387
• 摩尔折射率: 93.4841 cm^3
• 极化性: 36.598907 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: 1.95
• LOG S: -3.24
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2