4-(2-{4-[3-(1H-pyrrol-1-yl)propanoyl]morpholin-3-yl}acetyl)piperazin-2-one

• ChemBase ID: 575610
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: N1(C(=O)CCn2cccc2)C(CC(=O)N2CC(=O)NCC2)COCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC1COCCN1C(=O)CCn1cccc1
• InChI: InChI=1S/C17H24N4O4/c22-15-12-20(8-4-18-15)17(24)11-14-13-25-10-9-21(14)16(23)3-7-19-5-1-2-6-19/h1-2,5-6,14H,3-4,7-13H2,(H,18,22)
• InChIKey: CFNZNHYSPUFOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[3-(1H-pyrrol-1-yl)propanoyl]morpholin-3-yl}acetyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-{4-[3-(pyrrol-1-yl)propanoyl]morpholin-3-yl}acetyl)piperazin-2-one
• Synonyms: 4-({4-[3-(1H-pyrrol-1-yl)propanoyl]-3-morpholinyl}acetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4479245
• LogD (pH = 7.4): -1.4479246
• Log P: -1.4479245
• Molar Refractivity: 90.0919 cm^3
• Polarizability: 34.919865 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.59
• LOG S: -1.69
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5