N-(1-cyclopropanecarbonylpiperidin-3-yl)-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 401125
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)C2CC2)CC(NC(=O)c2c3c(nc(c2)C)ccc(c3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C21H25N3O2/c1-13-5-8-19-17(10-13)18(11-14(2)22-19)20(25)23-16-4-3-9-24(12-16)21(26)15-6-7-15/h5,8,10-11,15-16H,3-4,6-7,9,12H2,1-2H3,(H,23,25)
• InChIKey: ZPZSCJBRXRMSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-(1-cyclopropanecarbonylpiperidin-3-yl)-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[1-(cyclopropylcarbonyl)-3-piperidinyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.29244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3353503
• LogD (pH = 7.4): 2.3408375
• Log P: 2.340908
• 摩尔折射率: 100.4878 cm^3
• 极化性: 39.631844 Å^3
• 极化表面积: 62.3 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: 2.29
• LOG S: -3.72
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3