3-[(cyclohexylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 559227
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c20-17-10-5-4-7-15(17)13-22-12-6-11-19(24,18(22)23)14-21-16-8-2-1-3-9-16/h4-5,7,10,16,21,24H,1-3,6,8-9,11-14H2
• InChIKey: NVCFRYYNKNVPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclohexylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-[(cyclohexylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-[(cyclohexylamino)methyl]-1-(2-fluorobenzyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.463224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6016197
• LogD (pH = 7.4): 0.33557898
• Log P: 2.5955696
• Molar Refractivity: 91.7801 cm^3
• Polarizability: 35.823353 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: 3.26
• LOG S: -3.56
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5