N-[(5-methylfuran-2-yl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 629551
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H26N2O3S/c1-14-9-11-26-19(14)20(24)22-10-3-4-16(13-22)6-8-18(23)21-12-17-7-5-15(2)25-17/h5,7,9,11,16H,3-4,6,8,10,12-13H2,1-2H3,(H,21,23)
• InChIKey: RACMOQIYJMDMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.597749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8827899
• LogD (pH = 7.4): 2.8827899
• Log P: 2.88279
• Molar Refractivity: 103.214 cm^3
• Polarizability: 38.895393 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -5.01
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6