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

• ChemBase ID: 379708
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxyquinolin-8-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-methoxyquinolin-8-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(6-methoxyquinolin-8-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.560446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9537692
• LogD (pH = 7.4): 1.9581307
• Log P: 1.9582156
• Molar Refractivity: 102.6736 cm^3
• Polarizability: 39.915142 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.51
• LOG S: -3.99
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 3