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

• ChemBase ID: 617890
• Molecular Formular: C16H23FN2O3
• Molecular Mass: 310.3638232
• Monoisotopic Mass: 310.16927083
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(CCO)C)O
• Canonical SMILES: OCCN(CC1(O)CCCN(C1=O)Cc1ccccc1F)C
• InChI: InChI=1S/C16H23FN2O3/c1-18(9-10-20)12-16(22)7-4-8-19(15(16)21)11-13-5-2-3-6-14(13)17/h2-3,5-6,20,22H,4,7-12H2,1H3
• InChIKey: FNQSZAYZOVEISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(2-fluorobenzyl)-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): -2.5685358
• LogD (pH = 7.4): -0.87794924
• Log P: 0.489245
• Molar Refractivity: 82.3529 cm^3
• Polarizability: 31.685741 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: 0.43
• LOG S: -1.83
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6