5-[(4-methoxynaphthalen-1-yl)methyl]-5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 367992
• Molecular Formular: C29H38N2O4
• Molecular Mass: 478.62302
• Monoisotopic Mass: 478.28315771
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N2CCCC(C2)C(=O)CC(C)C)CCC(=O)N1
• InChI: InChI=1S/C29H38N2O4/c1-20(2)17-25(32)22-7-6-16-31(19-22)28(34)13-15-29(14-12-27(33)30-29)18-21-10-11-26(35-3)24-9-5-4-8-23(21)24/h4-5,8-11,20,22H,6-7,12-19H2,1-3H3,(H,30,33)
• InChIKey: BJSUNQDIFDMCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxynaphthalen-1-yl)methyl]-5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[(4-methoxynaphthalen-1-yl)methyl]-5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-[(4-methoxy-1-naphthyl)methyl]-5-{3-[3-(3-methylbutanoyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.297344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8837
• LogD (pH = 7.4): 3.8837001
• Log P: 3.8837004
• Molar Refractivity: 136.8088 cm^3
• Polarizability: 54.53338 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -4.0
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7