1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(prop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase ID: 722942
• Molecular Formular: C16H20F2N2O2
• Molecular Mass: 310.3390064
• Monoisotopic Mass: 310.14928433
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCC=C
• Canonical SMILES: C=CCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O2/c1-2-7-19-11-16(22)6-3-8-20(15(16)21)10-12-4-5-13(17)14(18)9-12/h2,4-5,9,19,22H,1,3,6-8,10-11H2
• InChIKey: PYRLTXODWRAYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(prop-2-en-1-ylamino)methyl]piperidin-2-one
• Synonyms: 3-[(allylamino)methyl]-1-(3,4-difluorobenzyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2150097
• LogD (pH = 7.4): 0.41361615
• Log P: 1.6702509
• Molar Refractivity: 80.145 cm^3
• Polarizability: 30.508339 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.03
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6