N-(3-acetamido-4-fluorophenyl)-4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 658974
• Molecular Formular: C18H22FN5O3
• Molecular Mass: 375.3973832
• Monoisotopic Mass: 375.17066781
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H22FN5O3/c1-13(25)21-16-10-14(2-3-15(16)19)22-17(26)24-7-4-18(27,5-8-24)11-23-9-6-20-12-23/h2-3,6,9-10,12,27H,4-5,7-8,11H2,1H3,(H,21,25)(H,22,26)
• InChIKey: YAZUXBNPZKLQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamido-4-fluorophenyl)-4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-acetamido-4-fluorophenyl)-4-hydroxy-4-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-[3-(acetylamino)-4-fluorophenyl]-4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.913544
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6763382
• LogD (pH = 7.4): -0.21185964
• Log P: -0.14606969
• Molar Refractivity: 100.0249 cm^3
• Polarizability: 36.42774 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.35
• LOG S: -2.95
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 4