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

• ChemBase ID: 831522
• Molecular Formular: C20H28F2N2O2
• Molecular Mass: 366.4453264
• Monoisotopic Mass: 366.21188459
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H28F2N2O2/c21-17-10-5-7-15(18(17)22)13-24-12-6-11-20(26,19(24)25)14-23-16-8-3-1-2-4-9-16/h5,7,10,16,23,26H,1-4,6,8-9,11-14H2
• InChIKey: WTHUAYHNQQDCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466634
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.023081832
• LogD (pH = 7.4): 0.8360768
• Log P: 3.18284
• Molar Refractivity: 96.5975 cm^3
• Polarizability: 37.362064 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: 3.89
• LOG S: -4.14
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5