3-(1-methylpiperidin-2-yl)-N-[(6-methylquinolin-5-yl)methyl]propanamide

• ChemBase ID: 768015
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(c2c(nccc2)ccc1C)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(NCc1c(C)ccc2c1cccn2)CCC1CCCCN1C
• InChI: InChI=1S/C20H27N3O/c1-15-8-10-19-17(7-5-12-21-19)18(15)14-22-20(24)11-9-16-6-3-4-13-23(16)2/h5,7-8,10,12,16H,3-4,6,9,11,13-14H2,1-2H3,(H,22,24)
• InChIKey: BSYHCAHOKNQFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-[(6-methylquinolin-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-[(6-methylquinolin-5-yl)methyl]propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-[(6-methyl-5-quinolinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.899051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49913323
• LogD (pH = 7.4): 0.80534106
• Log P: 2.9162426
• Molar Refractivity: 97.6333 cm^3
• Polarizability: 39.172455 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.65
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5