4-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 687465
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: N1(C(=O)CC(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)C1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H27N3O4/c1-28-18-8-4-7-17(12-18)23-10-9-22(14-20(23)26)21(27)15-11-19(25)24(13-15)16-5-2-3-6-16/h4,7-8,12,15-16H,2-3,5-6,9-11,13-14H2,1H3
• InChIKey: PQVJPJMVRSEAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297583
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46498507
• LogD (pH = 7.4): 0.4649852
• Log P: 0.4649852
• Molar Refractivity: 103.2413 cm^3
• Polarizability: 40.09077 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -3.07
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4