3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide

• ChemBase ID: 382964
• Molecular Formular: C23H27FN2O
• Molecular Mass: 366.4716832
• Monoisotopic Mass: 366.21074171
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27FN2O/c24-21-9-3-4-10-22(21)25-23(27)12-11-17-6-5-13-26(16-17)20-14-18-7-1-2-8-19(18)15-20/h1-4,7-10,17,20H,5-6,11-16H2,(H,25,27)
• InChIKey: JBAUYVZWEDABGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• Synonyms: 3-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.2398047
• LogD (pH = 7.4): 2.375928
• Log P: 4.664198
• Molar Refractivity: 108.3102 cm^3
• Polarizability: 40.93938 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.976786
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.89
• LOG S: -5.67
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1