5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 356495
• Molecular Formular: C30H32N2O3
• Molecular Mass: 468.58668
• Monoisotopic Mass: 468.24129289
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)C(=O)c1ccccc1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H32N2O3/c33-27-14-16-30(31-27,20-22-12-13-23-7-4-5-10-25(23)19-22)17-15-28(34)32-18-6-11-26(21-32)29(35)24-8-2-1-3-9-24/h1-5,7-10,12-13,19,26H,6,11,14-18,20-21H2,(H,31,33)
• InChIKey: DUQGJVRUHAOYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.033861
• LogD (pH = 7.4): 4.0338616
• Log P: 4.0338616
• Molar Refractivity: 136.8351 cm^3
• Polarizability: 54.244595 Å^3
• Polar Surface Area: 66.48 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: 4.36
• LOG S: -4.65
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7