2-{4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase ID: 323324
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)[C@H](Cc1nc[nH]c1)N
• InChI: InChI=1S/C14H24N6O2/c1-2-17-13(21)9-19-3-5-20(6-4-19)14(22)12(15)7-11-8-16-10-18-11/h8,10,12H,2-7,9,15H2,1H3,(H,16,18)(H,17,21)/t12-/m0/s1
• InChIKey: PNNHMJCGDOXDMG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC Traditional name: 2-{4-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperazin-1-yl}-N-ethylacetamide
• Synonyms: N-ethyl-2-(4-L-histidyl-1-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.090647
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.2831235
• LogD (pH = 7.4): -2.8557632
• Log P: -2.2719777
• Molar Refractivity: 82.7111 cm^3
• Polarizability: 32.173424 Å^3
• Polar Surface Area: 107.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.01
• LOG S: -1.9
• Polar Surface Area: 107.35 Å^2
• Rotatable Bonds: 6