3-(1-methyl-1H-imidazole-2-carbonyl)-1-[2-(phenylsulfanyl)ethyl]piperidine

• ChemBase ID: 576618
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(C(=O)C2CN(CCSc3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)CCSc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-20-11-9-19-18(20)17(22)15-6-5-10-21(14-15)12-13-23-16-7-3-2-4-8-16/h2-4,7-9,11,15H,5-6,10,12-14H2,1H3
• InChIKey: YUOAMIWVVCDIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[2-(phenylsulfanyl)ethyl]piperidine
• IUPAC Traditional name: 3-(1-methylimidazole-2-carbonyl)-1-[2-(phenylsulfanyl)ethyl]piperidine
• Synonyms: (1-methyl-1H-imidazol-2-yl){1-[2-(phenylthio)ethyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.798568
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3158607
• LogD (pH = 7.4): 2.089617
• Log P: 2.82643
• Molar Refractivity: 96.4129 cm^3
• Polarizability: 37.138397 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: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -2.98
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6