3-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]propanamide

• ChemBase ID: 476426
• Molecular Formular: C16H21F2N3O3
• Molecular Mass: 341.3530464
• Monoisotopic Mass: 341.15509799
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCC(=O)N
• Canonical SMILES: NC(=O)CCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H21F2N3O3/c17-12-3-2-11(8-13(12)18)9-21-7-1-5-16(24,15(21)23)10-20-6-4-14(19)22/h2-3,8,20,24H,1,4-7,9-10H2,(H2,19,22)
• InChIKey: LLCDHKHIXNANHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]propanamide
• IUPAC Traditional name: 3-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]propanamide
• Synonyms: N~3~-{[1-(3,4-difluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0775359
• LogD (pH = 7.4): -1.4780655
• Log P: -0.15294555
• Molar Refractivity: 83.5885 cm^3
• Polarizability: 32.060596 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.86
• LOG S: -2.27
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7