3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase ID: 854423
• Molecular Formular: C16H22N4O2S2
• Molecular Mass: 366.50148
• Monoisotopic Mass: 366.11841796
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C16H22N4O2S2/c1-22-9-8-19-7-5-17-14(19)12-4-3-6-20(10-12)15(21)13-11-24-16(18-13)23-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3
• InChIKey: MKXLPKSZOYQMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• Synonyms: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.576651
• LogD (pH = 7.4): 2.2074327
• Log P: 2.2352533
• Molar Refractivity: 96.9763 cm^3
• Polarizability: 36.950714 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -3.35
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6