1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 646347
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(n(ccn1)C(C)C)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C17H23N3OS/c1-13(2)20-9-7-18-16(20)12-19-8-3-5-14(11-19)17(21)15-6-4-10-22-15/h4,6-7,9-10,13-14H,3,5,8,11-12H2,1-2H3
• InChIKey: SAHSWAOEVNOPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]-3-(thiophene-2-carbonyl)piperidine
• Synonyms: {1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351208
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8041471
• LogD (pH = 7.4): 2.710361
• Log P: 2.7625365
• Molar Refractivity: 89.8815 cm^3
• Polarizability: 34.586502 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.78
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5