{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase ID: 748316
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C17H25N3OS/c1-3-16-18-12(2)14(19-16)11-20-8-6-13(7-9-20)17(21)15-5-4-10-22-15/h4-5,10,13,17,21H,3,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: ZDVLBKVDBKBTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC Traditional name: {1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• Synonyms: {1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45333472
• LogD (pH = 7.4): 1.651397
• Log P: 2.1469264
• Molar Refractivity: 90.8071 cm^3
• Polarizability: 35.0615 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -2.49
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5