N-(3-butanamidophenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 372087
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: N1(C(=O)Nc2cc(NC(=O)CCC)ccc2)C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCNC(=O)C1Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N6O3/c1-2-4-17(26)23-13-5-3-6-14(9-13)24-19(28)25-8-7-21-18(27)16(25)10-15-11-20-12-22-15/h3,5-6,9,11-12,16H,2,4,7-8,10H2,1H3,(H,20,22)(H,21,27)(H,23,26)(H,24,28)
• InChIKey: BIWIVVHVEMPRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butanamidophenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(3-butanamidophenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• Synonyms: N-[3-(butyrylamino)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6962185
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.21501574
• LogD (pH = 7.4): 0.5169597
• Log P: 0.5672135
• Molar Refractivity: 105.8064 cm^3
• Polarizability: 39.211475 Å^3
• Polar Surface Area: 119.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.93
• LOG S: -2.52
• Polar Surface Area: 119.22 Å^2
• Rotatable Bonds: 6