3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase ID: 455981
• Molecular Formular: C21H26F2N2O2
• Molecular Mass: 376.4401464
• Monoisotopic Mass: 376.19623452
• SMILES: N1(C(=O)C2CC=CC2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)C1CC=CC1
• InChI: InChI=1S/C21H26F2N2O2/c22-18-9-7-16(12-19(18)23)13-24-20(26)10-8-15-4-3-11-25(14-15)21(27)17-5-1-2-6-17/h1-2,7,9,12,15,17H,3-6,8,10-11,13-14H2,(H,24,26)
• InChIKey: BYUUHWPMASLSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(cyclopent-3-en-1-ylcarbonyl)piperidin-3-yl]-N-(3,4-difluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9349194
• LogD (pH = 7.4): 2.9349205
• Log P: 2.9349205
• Molar Refractivity: 101.2224 cm^3
• Polarizability: 38.030125 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -4.17
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6