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

• ChemBase ID: 768474
• Molecular Formular: C27H34N2O3
• Molecular Mass: 434.57046
• Monoisotopic Mass: 434.25694296
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)OCc1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H34N2O3/c1-21-9-11-22(12-10-21)18-27(15-13-25(30)28-27)16-14-26(31)29-17-5-8-24(19-29)32-20-23-6-3-2-4-7-23/h2-4,6-7,9-12,24H,5,8,13-20H2,1H3,(H,28,30)
• InChIKey: BNMCJNZLKHHSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-{3-[3-(benzyloxy)-1-piperidinyl]-3-oxopropyl}-5-(4-methylbenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7176106
• LogD (pH = 7.4): 3.717611
• Log P: 3.717611
• Molar Refractivity: 126.2484 cm^3
• Polarizability: 49.117897 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.06
• LOG S: -4.37
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8