1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one

• ChemBase ID: 571930
• Molecular Formular: C16H22F2N2O3
• Molecular Mass: 328.3542864
• Monoisotopic Mass: 328.15984901
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(CCO)C)O
• Canonical SMILES: OCCN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C16H22F2N2O3/c1-19(8-9-21)11-16(23)6-3-7-20(15(16)22)10-12-4-2-5-13(17)14(12)18/h2,4-5,21,23H,3,6-11H2,1H3
• InChIKey: YMHSGZDTRDVQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(2,3-difluorobenzyl)-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.425834
• LogD (pH = 7.4): -0.73524725
• Log P: 0.6319469
• Molar Refractivity: 82.5693 cm^3
• Polarizability: 31.432423 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -1.93
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6