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

• ChemBase ID: 446302
• Molecular Formular: C30H34N2O4
• Molecular Mass: 486.60196
• Monoisotopic Mass: 486.25185758
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H34N2O4/c1-35-25-8-10-26(11-9-25)36-27-14-18-32(19-15-27)29(34)13-17-30(16-12-28(33)31-30)21-22-6-7-23-4-2-3-5-24(23)20-22/h2-11,20,27H,12-19,21H2,1H3,(H,31,33)
• InChIKey: PFPAXJHCBKVDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5451438
• LogD (pH = 7.4): 3.5451443
• Log P: 3.5451443
• Molar Refractivity: 139.2375 cm^3
• Polarizability: 55.52802 Å^3
• Polar Surface Area: 67.87 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: 3.85
• LOG S: -4.55
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7