N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 659218
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(CCCc3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CCCc1ccccc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H30N4O/c1-20-26-15-18-29(20)24-13-11-23(12-14-24)27-25(30)22-10-6-17-28(19-22)16-5-9-21-7-3-2-4-8-21/h2-4,7-8,11-15,18,22H,5-6,9-10,16-17,19H2,1H3,(H,27,30)
• InChIKey: KKMJTFJMNONCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16233163
• LogD (pH = 7.4): 1.8533984
• Log P: 4.1974216
• Molar Refractivity: 132.851 cm^3
• Polarizability: 47.30038 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: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -6.0
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7