N-[(5-methylfuran-2-yl)methyl]-3-{1-[3-(thiophen-3-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 860531
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: N1(C(=O)CCc2cscc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCc1cscc1
• InChI: InChI=1S/C21H28N2O3S/c1-16-4-7-19(26-16)13-22-20(24)8-5-17-3-2-11-23(14-17)21(25)9-6-18-10-12-27-15-18/h4,7,10,12,15,17H,2-3,5-6,8-9,11,13-14H2,1H3,(H,22,24)
• InChIKey: XPOXTHWOFHCIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.661663
• LogD (pH = 7.4): 2.6616633
• Log P: 2.6616633
• Molar Refractivity: 107.0411 cm^3
• Polarizability: 41.005974 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.51
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 8