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

• ChemBase ID: 391500
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H32N2O3/c1-30-18-20-5-4-14-27(17-20)24(29)11-13-25(12-10-23(28)26-25)16-19-8-9-21-6-2-3-7-22(21)15-19/h2-3,6-9,15,20H,4-5,10-14,16-18H2,1H3,(H,26,28)
• InChIKey: FDTLDHWSBDHXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.513947
• LogD (pH = 7.4): 2.513948
• Log P: 2.513948
• Molar Refractivity: 117.9848 cm^3
• Polarizability: 47.1146 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.45
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6