4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase ID: 401850
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: N1(C(=O)CN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C17H21N5O3/c1-25-15-5-3-2-4-14(15)22-7-6-21(10-16(22)23)17(24)13(18)8-12-9-19-11-20-12/h2-5,9,11,13H,6-8,10,18H2,1H3,(H,19,20)/t13-/m0/s1
• InChIKey: GYQMQWNPXOIKKO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-1-(2-methoxyphenyl)piperazin-2-one
• Synonyms: 4-L-histidyl-1-(2-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089131
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3392692
• LogD (pH = 7.4): -1.3136667
• Log P: -0.923467
• Molar Refractivity: 91.0809 cm^3
• Polarizability: 35.381073 Å^3
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -3.0
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 5