2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-propylthiophene-3-carbonyl)piperidine

• ChemBase ID: 366054
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H27N3OS/c1-3-6-18-13-16(14-24-18)19(23)22-10-5-4-7-17(22)8-11-21-12-9-20-15(21)2/h9,12-14,17H,3-8,10-11H2,1-2H3
• InChIKey: NULOWNPFXHGUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-propylthiophene-3-carbonyl)piperidine
• IUPAC Traditional name: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-(5-propylthiophene-3-carbonyl)piperidine
• Synonyms: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(5-propyl-3-thienyl)carbonyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.98
• LOG S: -4.26
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 99.2757 cm^3
• Polarizability: 37.603523 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5738928
• LogD (pH = 7.4): 3.3418186
• Log P: 3.586763