1-[(3,4-difluorophenyl)methyl]-3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase ID: 636667
• Molecular Formular: C22H24F2N2O2
• Molecular Mass: 386.4349664
• Monoisotopic Mass: 386.18058446
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1Cc2c(C1)cccc2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24F2N2O2/c23-19-7-6-15(10-20(19)24)13-26-9-3-8-22(28,21(26)27)14-25-18-11-16-4-1-2-5-17(16)12-18/h1-2,4-7,10,18,25,28H,3,8-9,11-14H2
• InChIKey: KBKQNAHDAHDOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.031443704
• LogD (pH = 7.4): 1.358465
• Log P: 3.051791
• Molar Refractivity: 103.3297 cm^3
• Polarizability: 39.416748 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -4.74
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5