1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 698764
• Molecular Formular: C18H25N3O2S2
• Molecular Mass: 379.54
• Monoisotopic Mass: 379.13881906
• SMILES: c1(C2CN(C(=O)c3sc(cc3)SCC)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(s1)SCC
• InChI: InChI=1S/C18H25N3O2S2/c1-3-24-16-7-6-15(25-16)18(22)21-9-4-5-14(13-21)17-19-8-10-20(17)11-12-23-2/h6-8,10,14H,3-5,9,11-13H2,1-2H3
• InChIKey: QNSQALJMOAVLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-{[5-(ethylthio)-2-thienyl]carbonyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1796653
• LogD (pH = 7.4): 2.810447
• Log P: 2.8382676
• Molar Refractivity: 103.5142 cm^3
• Polarizability: 39.621548 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: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -3.97
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7