1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 474447
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H21N3OS2/c1-3-21-14-5-4-13(22-14)16(20)19-9-6-12(7-10-19)15-17-8-11-18(15)2/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3
• InChIKey: DIWUVEBKXOOSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-{[5-(ethylthio)-2-thienyl]carbonyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0334456
• LogD (pH = 7.4): 2.6967022
• Log P: 2.7293355
• Molar Refractivity: 92.6247 cm^3
• Polarizability: 35.235207 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.29
• LOG S: -3.6
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4