2-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 407465
• Molecular Formular: C21H27FN2O
• Molecular Mass: 342.4502832
• Monoisotopic Mass: 342.21074171
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H27FN2O/c1-15-12-23-20(16(2)21(15)25)14-24-11-3-4-18(13-24)6-5-17-7-9-19(22)10-8-17/h7-10,12,18H,3-6,11,13-14H2,1-2H3,(H,23,25)
• InChIKey: IMWNXIGWFIIVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-3,5-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5217261
• LogD (pH = 7.4): 3.2871757
• Log P: 4.309744
• Molar Refractivity: 101.5472 cm^3
• Polarizability: 38.31861 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.38
• LOG S: -4.43
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 5