1-(4-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one

• ChemBase ID: 578254
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H26FN3O2/c20-15-5-1-6-16(13-15)21-17-7-2-12-23(14-17)19(25)9-4-11-22-10-3-8-18(22)24/h1,5-6,13,17,21H,2-4,7-12,14H2
• InChIKey: LYUBYDBNDMSLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one
• Synonyms: 1-(4-{3-[(3-fluorophenyl)amino]-1-piperidinyl}-4-oxobutyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.944386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1664498
• LogD (pH = 7.4): 1.1708428
• Log P: 1.170899
• Molar Refractivity: 96.0196 cm^3
• Polarizability: 36.055656 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.15
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6