3-(1H-imidazol-2-yl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine

• ChemBase ID: 386826
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H21N3OS/c1-14-18(15-6-3-2-4-7-15)17(13-25-14)20(24)23-11-5-8-16(12-23)19-21-9-10-22-19/h2-4,6-7,9-10,13,16H,5,8,11-12H2,1H3,(H,21,22)
• InChIKey: ZKXWFZPUHOOTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0189514
• LogD (pH = 7.4): 3.7322445
• Log P: 3.7749708
• Molar Refractivity: 101.2658 cm^3
• Polarizability: 39.419834 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.42
• LOG S: -3.83
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3