3-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 661315
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H22N4OS/c1-15-10-18(14-26-15)20(25)24-8-3-5-17(13-24)19-22-7-9-23(19)12-16-4-2-6-21-11-16/h2,4,6-7,9-11,14,17H,3,5,8,12-13H2,1H3
• InChIKey: IMWMCVCOSSPQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-[(2-{1-[(5-methyl-3-thienyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0434022
• LogD (pH = 7.4): 2.828992
• Log P: 2.858222
• Molar Refractivity: 103.482 cm^3
• Polarizability: 38.93283 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -1.84
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4