1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 461690
• Molecular Formular: C24H27N3O2S
• Molecular Mass: 421.55508
• Monoisotopic Mass: 421.18239812
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C24H27N3O2S/c1-29-20-11-9-19(10-12-20)27-15-13-25-23(27)17-26-14-5-6-18(16-26)24(28)21-7-3-4-8-22(21)30-2/h3-4,7-13,15,18H,5-6,14,16-17H2,1-2H3
• InChIKey: HBWTVAXSUGLTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: (1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.188622
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2331164
• LogD (pH = 7.4): 4.156414
• Log P: 4.204777
• Molar Refractivity: 133.1432 cm^3
• Polarizability: 48.16718 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -4.3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5