5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[2-(pyridin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 686594
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)CCc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1CCc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-5-2-18(3-6-20)16-23-14-10-19-4-7-21(25)24(19)15-11-17-8-12-22-13-9-17/h2-3,5-6,8-9,12-13,19,23H,4,7,10-11,14-16H2,1H3
• InChIKey: GTPGIESWMSKLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[2-(pyridin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[2-(pyridin-4-yl)ethyl]pyrrolidin-2-one
• Synonyms: 5-{2-[(4-methoxybenzyl)amino]ethyl}-1-[2-(4-pyridinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5400456
• LogD (pH = 7.4): -0.4032379
• Log P: 1.7616539
• Molar Refractivity: 102.7011 cm^3
• Polarizability: 40.120358 Å^3
• Polar Surface Area: 54.46 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: 1.85
• LOG S: -2.29
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8