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

• ChemBase ID: 343979
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)/C=C/c2cnccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)/C=C/c1cccnc1
• InChI: InChI=1S/C20H22FN3O/c21-19-8-2-1-6-17(19)14-24-12-4-7-18(15-24)23-20(25)10-9-16-5-3-11-22-13-16/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H,23,25)/b10-9+
• InChIKey: KDXVINCQQXMHRR-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(pyridin-3-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(pyridin-3-yl)prop-2-enamide
• Synonyms: (2E)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(3-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7823471
• LogD (pH = 7.4): 2.4177346
• Log P: 2.6865313
• Molar Refractivity: 97.6812 cm^3
• Polarizability: 37.080746 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -3.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5