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

• ChemBase ID: 861309
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C17H22FN3O2/c18-13-4-1-5-14(10-13)19-15-6-2-8-20(11-15)17(23)12-21-9-3-7-16(21)22/h1,4-5,10,15,19H,2-3,6-9,11-12H2
• InChIKey: IYTGPOBNGZHCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.463608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6396556
• LogD (pH = 7.4): 0.6451545
• Log P: 0.64522505
• Molar Refractivity: 86.5652 cm^3
• Polarizability: 32.389893 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 2.26
• LOG S: -2.48