3-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-1-phenylpyrrolidin-2-one

• ChemBase ID: 469621
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: C1(=O)C(C(=O)N2CCN(Cc3cc(OC)ccc3)CC2)CCN1c1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)C1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-29-20-9-5-6-18(16-20)17-24-12-14-25(15-13-24)22(27)21-10-11-26(23(21)28)19-7-3-2-4-8-19/h2-9,16,21H,10-15,17H2,1H3
• InChIKey: ZWVBRICNOZFASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 3-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-1-phenylpyrrolidin-2-one
• Synonyms: 3-{[4-(3-methoxybenzyl)-1-piperazinyl]carbonyl}-1-phenyl-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.77
• LOG S: -1.6
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 111.9654 cm^3
• Polarizability: 43.325836 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.061343
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9402303
• LogD (pH = 7.4): 2.0242426
• Log P: 2.0910351