5-(1H-imidazol-2-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]thiophene-2-carboxamide

• ChemBase ID: 408989
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)sc(c2ncc[nH]2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(s1)c1ncc[nH]1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N4OS/c1-26(23(28)21-12-11-20(29-21)22-24-13-14-25-22)19-10-6-16-27(17-19)15-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-14,19H,5-6,9-10,15-17H2,1H3,(H,24,25)
• InChIKey: FEQKHYHHVFAVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-2-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1H-imidazol-2-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]thiophene-2-carboxamide
• Synonyms: 5-(1H-imidazol-2-yl)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.751208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0735233
• LogD (pH = 7.4): 3.1066344
• Log P: 4.029038
• Molar Refractivity: 128.8591 cm^3
• Polarizability: 45.81953 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -5.34
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7