4-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}morpholine-2-carbonyl)piperazin-2-one

• ChemBase ID: 847207
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: N1(C(=O)C2CN(Cc3ccc(n4cncc4)cc3)CCO2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1OCCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H23N5O3/c25-18-13-23(8-6-21-18)19(26)17-12-22(9-10-27-17)11-15-1-3-16(4-2-15)24-7-5-20-14-24/h1-5,7,14,17H,6,8-13H2,(H,21,25)
• InChIKey: FWXMOUWUIVXQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}morpholine-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(4-{[4-(imidazol-1-yl)phenyl]methyl}morpholine-2-carbonyl)piperazin-2-one
• Synonyms: 4-({4-[4-(1H-imidazol-1-yl)benzyl]-2-morpholinyl}carbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4743364
• LogD (pH = 7.4): -0.6732146
• Log P: -0.48715246
• Molar Refractivity: 109.9036 cm^3
• Polarizability: 39.01665 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.24
• LOG S: -2.14
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4