N-(2-fluorophenyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 705843
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(n(ccn1)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C19H25FN4O/c1-23-12-10-21-18(23)14-24-11-4-5-15(13-24)8-9-19(25)22-17-7-3-2-6-16(17)20/h2-3,6-7,10,12,15H,4-5,8-9,11,13-14H2,1H3,(H,22,25)
• InChIKey: KOVGLXKODPKBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9744215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6713258
• LogD (pH = 7.4): 2.157625
• Log P: 2.4542534
• Molar Refractivity: 97.7539 cm^3
• Polarizability: 36.724735 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.96
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6