1-cyclopropanecarbonyl-N-[(6-methylquinolin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 785705
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N1CCC(C(=O)NCc2c3c(nccc3)ccc2C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H25N3O2/c1-14-4-7-19-17(3-2-10-22-19)18(14)13-23-20(25)15-8-11-24(12-9-15)21(26)16-5-6-16/h2-4,7,10,15-16H,5-6,8-9,11-13H2,1H3,(H,23,25)
• InChIKey: XZRDTHPMDUSMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[(6-methylquinolin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[(6-methylquinolin-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-[(6-methyl-5-quinolinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0545793
• LogD (pH = 7.4): 2.0818925
• Log P: 2.0822532
• Molar Refractivity: 100.3344 cm^3
• Polarizability: 39.922825 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -2.98
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4