5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 392302
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C24H30N2O5/c1-29-18-4-6-19(7-5-18)31-20-10-14-26(15-11-20)23(28)9-13-24(12-8-22(27)25-24)17-21-3-2-16-30-21/h2-7,16,20H,8-15,17H2,1H3,(H,25,27)
• InChIKey: JZJVGKUWTGAYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(furan-2-ylmethyl)-5-{3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(2-furylmethyl)-5-{3-[4-(4-methoxyphenoxy)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.794681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3872122
• LogD (pH = 7.4): 1.3872125
• Log P: 1.3872128
• Molar Refractivity: 115.2886 cm^3
• Polarizability: 44.90475 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -2.52
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 7