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

• ChemBase ID: 863356
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C1(=O)N(CC(C1)NC1CCN(c2ccc(cc2)OC)CC1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H27N3O2/c1-3-20-13-15(12-18(20)22)19-14-8-10-21(11-9-14)16-4-6-17(23-2)7-5-16/h4-7,14-15,19H,3,8-13H2,1-2H3
• InChIKey: GRYTXOTZIOURPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}pyrrolidin-2-one
• Synonyms: 1-ethyl-4-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0056434
• LogD (pH = 7.4): -0.6702027
• Log P: 1.1678323
• Molar Refractivity: 91.9556 cm^3
• Polarizability: 35.518436 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.9
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5