(2Z)-2-fluoro-3-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]prop-2-enamide

• ChemBase ID: 501888
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: C(=O)(/C(=C/c1ccccc1)/F)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: F/C(=C\c1ccccc1)/C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H22FN3O/c21-19(13-16-7-2-1-3-8-16)20(25)23-18-10-6-12-24(15-18)14-17-9-4-5-11-22-17/h1-5,7-9,11,13,18H,6,10,12,14-15H2,(H,23,25)/b19-13-
• InChIKey: LUNSACSNBDPCSI-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.55149
• LogD (pH = 7.4): 2.5058575
• Log P: 2.552911
• Molar Refractivity: 97.1455 cm^3
• Polarizability: 37.11599 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: 3.73
• LOG S: -4.01
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5