N-[4-(3-methylphenyl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 423938
• Molecular Formular: C29H30N4O
• Molecular Mass: 450.5747
• Monoisotopic Mass: 450.2419616
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C29H30N4O/c1-20-6-5-7-24(18-20)22-10-12-25(13-11-22)31-29(34)23-14-16-33(17-15-23)19-28-21(2)30-26-8-3-4-9-27(26)32-28/h3-13,18,23H,14-17,19H2,1-2H3,(H,31,34)
• InChIKey: RNLYOZZJQNVVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methylphenyl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3-methylphenyl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-(3'-methyl-4-biphenylyl)-1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.982094
• LogD (pH = 7.4): 4.67438
• Log P: 5.1213765
• Molar Refractivity: 136.899 cm^3
• Polarizability: 55.144787 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.98
• LOG S: -6.67
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5