1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-methylbenzenesulfonyl)propan-1-one

• ChemBase ID: 497019
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O3S/c1-3-22-13-11-21-20(22)17-5-4-12-23(15-17)19(24)10-14-27(25,26)18-8-6-16(2)7-9-18/h6-9,11,13,17H,3-5,10,12,14-15H2,1-2H3
• InChIKey: IDEKFKJLSQEPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4-methylbenzenesulfonyl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(4-methylbenzenesulfonyl)propan-1-one
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-{3-[(4-methylphenyl)sulfonyl]propanoyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.476849
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.176438
• LogD (pH = 7.4): 1.8162073
• Log P: 1.8452588
• Molar Refractivity: 106.1024 cm^3
• Polarizability: 41.46279 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.52
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 6