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

• ChemBase ID: 657642
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3cscc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cscc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H24N4OS/c1-16-22-9-11-25(16)20-6-4-19(5-7-20)23-21(26)18-3-2-10-24(14-18)13-17-8-12-27-15-17/h4-9,11-12,15,18H,2-3,10,13-14H2,1H3,(H,23,26)
• InChIKey: UZMFMUJVDPIVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7916526
• LogD (pH = 7.4): 1.6981397
• Log P: 3.2446337
• Molar Refractivity: 120.6008 cm^3
• Polarizability: 42.302406 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.96
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5