3-(1-butyl-1H-imidazol-2-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidine

• ChemBase ID: 631216
• Molecular Formular: C18H28N4S
• Molecular Mass: 332.50672
• Monoisotopic Mass: 332.20346792
• SMILES: c1(C2CN(Cc3nc(sc3)CC)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)Cc1csc(n1)CC
• InChI: InChI=1S/C18H28N4S/c1-3-5-10-22-11-8-19-18(22)15-7-6-9-21(12-15)13-16-14-23-17(4-2)20-16/h8,11,14-15H,3-7,9-10,12-13H2,1-2H3
• InChIKey: OIQIERBEIIWLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidine
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0692253
• LogD (pH = 7.4): 3.0020196
• Log P: 3.4562871
• Molar Refractivity: 96.1625 cm^3
• Polarizability: 37.161472 Å^3
• Polar Surface Area: 33.95 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: 3.01
• LOG S: -3.19
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7