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

• ChemBase ID: 402571
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c20-17-9-4-3-8-16(17)14-22-13-7-10-19(24,18(22)23)15-21-11-5-1-2-6-12-21/h3-4,8-9,24H,1-2,5-7,10-15H2
• InChIKey: FQUPWPCJTFFXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.971659
• LogD (pH = 7.4): 0.044044998
• Log P: 2.4742818
• Molar Refractivity: 92.8036 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: 3.44
• LOG S: -2.7
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4