N-[(2S)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide

• ChemBase ID: 368750
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCN(CC1)Cc1cccc(c1)F)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24FN5O2/c1-14(26)23-18(10-17-11-21-13-22-17)19(27)25-7-5-24(6-8-25)12-15-3-2-4-16(20)9-15/h2-4,9,11,13,18H,5-8,10,12H2,1H3,(H,21,22)(H,23,26)/t18-/m0/s1
• InChIKey: GUYDBYMHEZBAMX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• Synonyms: N-[(1S)-2-[4-(3-fluorobenzyl)-1-piperazinyl]-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.325466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4333851
• LogD (pH = 7.4): 0.08306642
• Log P: 0.1625192
• Molar Refractivity: 99.4318 cm^3
• Polarizability: 38.063663 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -2.25
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6