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

• ChemBase ID: 709555
• Molecular Formular: C21H30F2N2O
• Molecular Mass: 364.4725064
• Monoisotopic Mass: 364.23262003
• SMILES: N1(C(=O)CC(C)C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C21H30F2N2O/c1-15(2)12-20(26)25-11-8-17(14-25)16-6-9-24(10-7-16)13-18-4-3-5-19(22)21(18)23/h3-5,15-17H,6-14H2,1-2H3
• InChIKey: PSHJYPKJMPJIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-methylbutan-1-one
• Synonyms: 1-(2,3-difluorobenzyl)-4-[1-(3-methylbutanoyl)-3-pyrrolidinyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4101061
• LogD (pH = 7.4): 3.1192656
• Log P: 3.604526
• Molar Refractivity: 100.7683 cm^3
• Polarizability: 38.544937 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: 3.51
• LOG S: -4.86
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5