1-ethyl-4-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 750785
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H25N3O4/c1-3-20-13-14(12-17(20)23)18(24)21-8-10-22(11-9-21)19(25)15-6-4-5-7-16(15)26-2/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: IMVDRVXVHOWGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-ethyl-4-{[4-(2-methoxybenzoyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: -0.24
• LOG S: -2.93
• Polar Surface Area: 70.16 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20954686
• LogD (pH = 7.4): -0.2095467
• Log P: -0.2095467
• Molar Refractivity: 97.0597 cm^3
• Polarizability: 36.94385 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4