N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase ID: 374526
• Molecular Formular: C18H25FN2O
• Molecular Mass: 304.4023032
• Monoisotopic Mass: 304.19509165
• SMILES: N1(Cc2c(F)cccc2)CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C18H25FN2O/c1-14(2)10-18(22)20-11-15-6-5-9-21(12-15)13-16-7-3-4-8-17(16)19/h3-4,7-8,10,15H,5-6,9,11-13H2,1-2H3,(H,20,22)
• InChIKey: SUDSBNABHUPUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• Synonyms: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.379293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42852283
• LogD (pH = 7.4): 2.1997964
• Log P: 2.9758158
• Molar Refractivity: 88.9651 cm^3
• Polarizability: 33.83643 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: 2.7
• LOG S: -3.73
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5