N1,N1-dimethyl-N3-[(6-methylquinolin-5-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 593268
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(N1CC(C(=O)NCc2c3c(nccc3)ccc2C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H26N4O2/c1-14-8-9-18-16(7-4-10-21-18)17(14)12-22-19(25)15-6-5-11-24(13-15)20(26)23(2)3/h4,7-10,15H,5-6,11-13H2,1-3H3,(H,22,25)
• InChIKey: JCEMKJFFSDLPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N3-[(6-methylquinolin-5-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N3-[(6-methylquinolin-5-yl)methyl]piperidine-1,3-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~3~-[(6-methyl-5-quinolinyl)methyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.624591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5444973
• LogD (pH = 7.4): 1.5718104
• Log P: 1.5721711
• Molar Refractivity: 101.2513 cm^3
• Polarizability: 39.94153 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -3.13
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3