1-(2-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 536913
• Molecular Formular: C18H23ClF2N2O
• Molecular Mass: 356.8378264
• Monoisotopic Mass: 356.14669749
• SMILES: c1(c(c(ccc1F)Cl)F)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C18H23ClF2N2O/c19-15-3-4-16(20)14(18(15)21)12-22-9-5-13(6-10-22)7-11-23-8-1-2-17(23)24/h3-4,13H,1-2,5-12H2
• InChIKey: OLBGVYXYBQAFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-{2-[1-(3-chloro-2,6-difluorobenzyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.785616
• LogD (pH = 7.4): 3.0130384
• Log P: 3.1120102
• Molar Refractivity: 91.9519 cm^3
• Polarizability: 34.986835 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.89
• LOG S: -4.27
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5