5-benzyl-5-{3-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 568360
• Molecular Formular: C32H36N2O3
• Molecular Mass: 496.63984
• Monoisotopic Mass: 496.27259302
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccccc2)CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)Cc1ccccc1
• InChI: InChI=1S/C32H36N2O3/c35-29-16-20-31(33-29,24-25-10-4-1-5-11-25)21-17-30(36)34-22-18-28(19-23-34)32(37,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,28,37H,16-24H2,(H,33,35)
• InChIKey: HOSMHEWRKOMBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-{3-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-benzyl-5-{3-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-benzyl-5-(3-{4-[hydroxy(diphenyl)methyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1335497
• LogD (pH = 7.4): 4.1335497
• Log P: 4.13355
• Molar Refractivity: 145.8682 cm^3
• Polarizability: 56.881844 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.8
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8