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

• ChemBase ID: 777320
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: N1(CC(NC(=O)/C=C/c2cc(F)ccc2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccn1)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C20H22FN3O/c21-17-6-3-5-16(13-17)9-10-20(25)23-19-8-4-12-24(15-19)14-18-7-1-2-11-22-18/h1-3,5-7,9-11,13,19H,4,8,12,14-15H2,(H,23,25)/b10-9+
• InChIKey: JMDVNGZJYSILSY-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]prop-2-enamide
• Synonyms: (2E)-3-(3-fluorophenyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4128555
• LogD (pH = 7.4): 2.6625557
• Log P: 2.7680032
• Molar Refractivity: 97.159 cm^3
• Polarizability: 37.080795 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: -4.27
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5