4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-phenylpiperazin-2-one

• ChemBase ID: 602359
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)CC(C(=O)N2CC(=O)N(CC2)c2ccccc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c22-16-10-13(11-21(16)15-6-7-15)18(24)19-8-9-20(17(23)12-19)14-4-2-1-3-5-14/h1-5,13,15H,6-12H2
• InChIKey: CFOCPBAJEQUSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-phenylpiperazin-2-one
• Synonyms: 4-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• LogD (pH = 5.5): -0.26648092
• LogD (pH = 7.4): -0.2664809
• Log P: -0.26648086
• Molar Refractivity: 87.5761 cm^3
• Polarizability: 33.883537 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Acid pKa: 15.302537
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.04
• LOG S: -2.93
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3