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

• ChemBase ID: 848612
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C(=O)(N1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C18H23N5O3/c1-26-15-4-2-3-13(9-15)17(24)22-5-7-23(8-6-22)18(25)16(19)10-14-11-20-12-21-14/h2-4,9,11-12,16H,5-8,10,19H2,1H3,(H,20,21)/t16-/m0/s1
• InChIKey: ICLBUVRSCMZUGM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2854412
• LogD (pH = 7.4): -1.1778204
• Log P: -0.6001049
• Molar Refractivity: 96.5639 cm^3
• Polarizability: 37.01461 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: -0.58
• LOG S: -2.62
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 5