5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[2-(pyridin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 388029
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)CCc1ccncc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1CCc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-4-2-3-18(15-20)16-23-13-9-19-5-6-21(25)24(19)14-10-17-7-11-22-12-8-17/h2-4,7-8,11-12,15,19,23H,5-6,9-10,13-14,16H2,1H3
• InChIKey: BMOWKYZMCBJGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[2-(pyridin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-[2-(pyridin-4-yl)ethyl]pyrrolidin-2-one
• Synonyms: 5-{2-[(3-methoxybenzyl)amino]ethyl}-1-[2-(4-pyridinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5314423
• LogD (pH = 7.4): -0.34293213
• Log P: 1.7616539
• Molar Refractivity: 102.7011 cm^3
• Polarizability: 40.120388 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