N-{2-[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2-(4-fluorophenyl)acetamide

• ChemBase ID: 421105
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: N1(CC(=O)N)CC=C(CC1)CCNC(=O)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCC1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H22FN3O2/c18-15-3-1-14(2-4-15)11-17(23)20-8-5-13-6-9-21(10-7-13)12-16(19)22/h1-4,6H,5,7-12H2,(H2,19,22)(H,20,23)
• InChIKey: PPGKPVFWHCALOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-{2-[1-(carbamoylmethyl)-3,6-dihydro-2H-pyridin-4-yl]ethyl}-2-(4-fluorophenyl)acetamide
• Synonyms: N-{2-[1-(2-amino-2-oxoethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2-(4-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2617279
• LogD (pH = 7.4): 0.23113963
• Log P: 0.44581997
• Molar Refractivity: 87.8508 cm^3
• Polarizability: 33.23128 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -2.18
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7