3-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase ID: 632165
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H23FN2O2/c22-17-6-4-14(5-7-17)12-15-8-10-24(11-9-15)21(26)18-13-16-2-1-3-19(16)23-20(18)25/h4-7,13,15H,1-3,8-12H2,(H,23,25)
• InChIKey: DJFWMGHBYAQRLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC Traditional name: 3-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• Synonyms: 3-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.607203
• LogD (pH = 7.4): 2.6070995
• Log P: 2.6072047
• Molar Refractivity: 100.1611 cm^3
• Polarizability: 37.28729 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -4.03
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 3