(2S)-2-amino-1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase ID: 473641
• Molecular Formular: C17H22ClN5O
• Molecular Mass: 347.84248
• Monoisotopic Mass: 347.15128803
• SMILES: C(=O)(N1CCN(Cc2ccc(Cl)cc2)CC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)[C@H](Cc1nc[nH]c1)N
• InChI: InChI=1S/C17H22ClN5O/c18-14-3-1-13(2-4-14)11-22-5-7-23(8-6-22)17(24)16(19)9-15-10-20-12-21-15/h1-4,10,12,16H,5-9,11,19H2,(H,20,21)/t16-/m0/s1
• InChIKey: FHSFPDIGMUOXET-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.54143
• LogD (pH = 7.4): 0.20811735
• Log P: 0.8050153
• Molar Refractivity: 94.5764 cm^3
• Polarizability: 36.867172 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.48
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5