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

• ChemBase ID: 792930
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C25H28N2O4/c1-18-9-11-22(31-18)16-26-24(28)12-10-19-5-3-13-27(17-19)25(29)21-7-2-6-20(15-21)23-8-4-14-30-23/h2,4,6-9,11,14-15,19H,3,5,10,12-13,16-17H2,1H3,(H,26,28)
• InChIKey: UDKZEQZAPNIFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.163959
• LogD (pH = 7.4): 3.1639593
• Log P: 3.1639593
• Molar Refractivity: 118.81 cm^3
• Polarizability: 46.24855 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -6.2
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 7