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

• ChemBase ID: 729205
• Molecular Formular: C20H28F2N2O3
• Molecular Mass: 382.4447264
• Monoisotopic Mass: 382.20679921
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCC(CC1)COC)O
• Canonical SMILES: COCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H28F2N2O3/c1-27-13-15-6-10-23(11-7-15)14-20(26)8-3-9-24(19(20)25)12-16-4-2-5-17(21)18(16)22/h2,4-5,15,26H,3,6-14H2,1H3
• InChIKey: CFAHGXWORDSPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• Synonyms: 1-(2,3-difluorobenzyl)-3-hydroxy-3-{[4-(methoxymethyl)-1-piperidinyl]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Polarizability: 38.09404 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.447529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6032591
• LogD (pH = 7.4): -0.21940948
• Log P: 1.7438358
• Molar Refractivity: 99.5705 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.0