5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 322634
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N2CCCC(C2)C(=O)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H32N2O4/c1-33-23-11-5-7-20(17-23)18-27(14-12-24(30)28-27)15-13-25(31)29-16-6-10-22(19-29)26(32)21-8-3-2-4-9-21/h2-5,7-9,11,17,22H,6,10,12-16,18-19H2,1H3,(H,28,30)
• InChIKey: FUAZVCVCKMGZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-[3-(3-benzoyl-1-piperidinyl)-3-oxopropyl]-5-(3-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.886713
• LogD (pH = 7.4): 2.8867133
• Log P: 2.8867135
• Molar Refractivity: 126.8481 cm^3
• Polarizability: 49.232613 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.31
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7