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

• ChemBase ID: 653706
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c19-17(12-15-13-20-14-21-15)18(24)23-8-6-22(7-9-23)10-11-25-16-4-2-1-3-5-16/h1-5,13-14,17H,6-12,19H2,(H,20,21)/t17-/m0/s1
• InChIKey: FUBPVHNWLQOWNH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[4-(2-phenoxyethyl)-1-piperazinyl]-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7468567
• LogD (pH = 7.4): -0.52893585
• Log P: 0.12054715
• Molar Refractivity: 95.7112 cm^3
• Polarizability: 37.521187 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -2.17
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 7