1-benzyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenylpiperidine-4-carboxamide

• ChemBase ID: 491719
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: C1(C(=O)NCc2n(ccn2)CC)(CCN(CC1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)C1(CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-2-29-18-15-26-23(29)19-27-24(30)25(22-11-7-4-8-12-22)13-16-28(17-14-25)20-21-9-5-3-6-10-21/h3-12,15,18H,2,13-14,16-17,19-20H2,1H3,(H,27,30)
• InChIKey: IMXOINRIZSAHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[(1-ethylimidazol-2-yl)methyl]-4-phenylpiperidine-4-carboxamide
• Synonyms: 1-benzyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43243924
• LogD (pH = 7.4): 1.6312404
• Log P: 3.3539586
• Molar Refractivity: 120.8372 cm^3
• Polarizability: 46.687572 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.44
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7