N-(2,5-dimethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 592337
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1nc[nH]c1)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C17H21N5O2/c1-11-3-4-12(2)14(7-11)21-17(24)22-6-5-19-16(23)15(22)8-13-9-18-10-20-13/h3-4,7,9-10,15H,5-6,8H2,1-2H3,(H,18,20)(H,19,23)(H,21,24)
• InChIKey: DHJCJMGKLHOEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• Synonyms: N-(2,5-dimethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914252
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.42901218
• LogD (pH = 7.4): 1.1609885
• Log P: 1.2112414
• Molar Refractivity: 91.7979 cm^3
• Polarizability: 34.14802 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.49
• LOG S: -2.48
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3