N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 712955
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(CN3CCCCC3)cc2)C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C24H29N3O2/c1-18-6-5-7-22(14-18)27-17-21(15-23(27)28)25-24(29)20-10-8-19(9-11-20)16-26-12-3-2-4-13-26/h5-11,14,21H,2-4,12-13,15-17H2,1H3,(H,25,29)
• InChIKey: UATZVKUAQHYQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08037107
• LogD (pH = 7.4): 1.6972566
• Log P: 3.2543526
• Molar Refractivity: 115.6374 cm^3
• Polarizability: 44.197826 Å^3
• Polar Surface Area: 52.65 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: 2.87
• LOG S: -4.5
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5