1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase ID: 507968
• Molecular Formular: C20H24F2N4O2
• Molecular Mass: 390.4269664
• Monoisotopic Mass: 390.18673247
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4c(c(F)ccc4)F)CC3)CC2)nonc1C
• Canonical SMILES: Fc1cccc(c1F)CN1CCC(CC1)C1CCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C20H24F2N4O2/c1-13-19(24-28-23-13)20(27)26-10-7-15(12-26)14-5-8-25(9-6-14)11-16-3-2-4-17(21)18(16)22/h2-4,14-15H,5-12H2,1H3
• InChIKey: OKWFYHYFHLLECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-3-yl]piperidine
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-3-yl]piperidine
• Synonyms: 1-(2,3-difluorobenzyl)-4-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-pyrrolidinyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06177701
• LogD (pH = 7.4): 1.6473823
• Log P: 2.1326427
• Molar Refractivity: 102.2524 cm^3
• Polarizability: 37.574802 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.08
• LOG S: -3.57
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4