1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 644689
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CCSC)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-24-13-9-18(23)21-11-5-8-17(15-21)19-20-10-12-22(19)14-16-6-3-2-4-7-16/h2-4,6-7,10,12,17H,5,8-9,11,13-15H2,1H3
• InChIKey: UYFARGMUDKRKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[3-(methylthio)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2062151
• LogD (pH = 7.4): 2.827027
• Log P: 2.8535607
• Molar Refractivity: 99.8875 cm^3
• Polarizability: 38.61109 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.56
• LOG S: -3.89
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6