3-[(4-fluorophenyl)formamido]-N-[(1-hydroxycyclohexyl)methyl]propanamide

• ChemBase ID: 600712
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(NCC1(O)CCCCC1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O3/c18-14-6-4-13(5-7-14)16(22)19-11-8-15(21)20-12-17(23)9-2-1-3-10-17/h4-7,23H,1-3,8-12H2,(H,19,22)(H,20,21)
• InChIKey: PGSSGNKPPAEMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-[(1-hydroxycyclohexyl)methyl]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-[(1-hydroxycyclohexyl)methyl]propanamide
• Synonyms: 4-fluoro-N-(3-{[(1-hydroxycyclohexyl)methyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137032
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3549306
• LogD (pH = 7.4): 1.3549308
• Log P: 1.3549309
• Molar Refractivity: 84.9485 cm^3
• Polarizability: 32.394993 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.3
• LOG S: -3.52
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6