N-(3-methylphenyl)-3-[1-(quinoline-6-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 488500
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1cc2c(nccc2)cc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H27N3O2/c1-18-4-2-6-22(16-18)27-24(29)10-7-19-11-14-28(15-12-19)25(30)21-8-9-23-20(17-21)5-3-13-26-23/h2-6,8-9,13,16-17,19H,7,10-12,14-15H2,1H3,(H,27,29)
• InChIKey: PUUOQUOZMPCRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-[1-(quinoline-6-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-[1-(quinoline-6-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-methylphenyl)-3-[1-(6-quinolinylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.069623
• LogD (pH = 7.4): 4.082727
• Log P: 4.082897
• Molar Refractivity: 119.7276 cm^3
• Polarizability: 46.356777 Å^3
• Polar Surface Area: 62.3 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: 3.47
• LOG S: -6.74
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5