1-[2-(1H-imidazol-2-yl)benzoyl]-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 833445
• Molecular Formular: C22H23N3OS
• Molecular Mass: 377.50252
• Monoisotopic Mass: 377.15618337
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C22H23N3OS/c1-16-6-2-5-9-20(16)27-17-10-14-25(15-11-17)22(26)19-8-4-3-7-18(19)21-23-12-13-24-21/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,23,24)
• InChIKey: UHIDZYGZQXTKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[(2-methylphenyl)thio]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.355868
• LogD (pH = 7.4): 3.9025629
• Log P: 3.9215035
• Molar Refractivity: 122.4057 cm^3
• Polarizability: 43.144283 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -4.32
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4