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

• ChemBase ID: 683924
• Molecular Formular: C19H26F2N2O2
• Molecular Mass: 352.4187464
• Monoisotopic Mass: 352.19623452
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-16-8-5-7-15(17(16)21)13-23-12-6-9-19(25,18(23)24)14-22-10-3-1-2-4-11-22/h5,7-8,25H,1-4,6,9-14H2
• InChIKey: RZCCGPLSFVOOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82719904
• LogD (pH = 7.4): 0.19994573
• Log P: 2.6169837
• Molar Refractivity: 93.02 cm^3
• Polarizability: 35.531094 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: 3.51
• LOG S: -3.02
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4