2-fluoro-6-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}benzamide

• ChemBase ID: 530252
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: c1(C(=O)NC[C@H]2CC[C@H](C(=O)NC)CC2)c(F)cccc1O
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1c(O)cccc1F
• InChI: InChI=1S/C16H21FN2O3/c1-18-15(21)11-7-5-10(6-8-11)9-19-16(22)14-12(17)3-2-4-13(14)20/h2-4,10-11,20H,5-9H2,1H3,(H,18,21)(H,19,22)/t10-,11-
• InChIKey: ZYMCYOUNPWMJQC-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}benzamide
• IUPAC Traditional name: 2-fluoro-6-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}benzamide
• Synonyms: 2-fluoro-6-hydroxy-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4176803
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2852826
• LogD (pH = 7.4): 2.0013921
• Log P: 2.29046
• Molar Refractivity: 80.9342 cm^3
• Polarizability: 30.5554 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.44
• LOG S: -2.1
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4