5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 335432
• Molecular Formular: C29H38N2O5
• Molecular Mass: 494.62242
• Monoisotopic Mass: 494.27807233
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCC(CC2)C(Cc2ccccc2)O)CCC(=O)N1
• InChI: InChI=1S/C29H38N2O5/c1-35-25-9-8-22(19-26(25)36-2)20-29(14-10-27(33)30-29)15-11-28(34)31-16-12-23(13-17-31)24(32)18-21-6-4-3-5-7-21/h3-9,19,23-24,32H,10-18,20H2,1-2H3,(H,30,33)
• InChIKey: GJFIVYMUDIBHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(3,4-dimethoxybenzyl)-5-{3-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5973463
• LogD (pH = 7.4): 2.5973468
• Log P: 2.5973468
• Molar Refractivity: 138.8464 cm^3
• Polarizability: 54.08589 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -3.65
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8