N-[(2-fluorophenyl)methyl]-3-[1-(furan-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 860024
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: N1(C(=O)c2occc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C20H23FN2O3/c21-17-7-2-1-6-16(17)13-22-19(24)10-9-15-5-3-11-23(14-15)20(25)18-8-4-12-26-18/h1-2,4,6-8,12,15H,3,5,9-11,13-14H2,(H,22,24)
• InChIKey: VOKZBVCNVYEEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-[1-(furan-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-[1-(furan-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorobenzyl)-3-[1-(2-furoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.419438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.399628
• LogD (pH = 7.4): 2.399628
• Log P: 2.399628
• Molar Refractivity: 96.3496 cm^3
• Polarizability: 36.379837 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: 1.89
• LOG S: -4.55
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6