1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one

• ChemBase ID: 359516
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c1-15-7-11-21(12-8-15)14-19(24)9-4-10-22(18(19)23)13-16-5-2-3-6-17(16)20/h2-3,5-6,15,24H,4,7-14H2,1H3
• InChIKey: GIMJFPJHNATEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• Synonyms: 1-(2-fluorobenzyl)-3-hydroxy-3-[(4-methyl-1-piperidinyl)methyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0806167
• LogD (pH = 7.4): 0.16474217
• Log P: 2.3167322
• Molar Refractivity: 92.7512 cm^3
• Polarizability: 35.823353 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -2.86
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4