N-(6-methoxyquinolin-8-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 379708
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCCC(C2)c2ccncn2)c2c(c1)cccn2
• InChI: InChI=1S/C20H21N5O2/c1-27-16-10-14-4-2-7-22-19(14)18(11-16)24-20(26)25-9-3-5-15(12-25)17-6-8-21-13-23-17/h2,4,6-8,10-11,13,15H,3,5,9,12H2,1H3,(H,24,26)
• InChIKey: MXZSZCZULCPLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxyquinolin-8-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-methoxyquinolin-8-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(6-methoxyquinolin-8-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.560446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9537692
• LogD (pH = 7.4): 1.9581307
• Log P: 1.9582156
• 摩尔折射率: 102.6736 cm^3
• 极化性: 39.915142 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.99
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3