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

• ChemBase ID: 737259
• Molecular Formular: C21H25F2N3O2
• Molecular Mass: 389.4389064
• Monoisotopic Mass: 389.1914835
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4c(c(F)ccc4)F)CC3)CC2)c(nco1)C
• Canonical SMILES: Fc1cccc(c1F)CN1CCC(CC1)C1CCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H25F2N3O2/c1-14-20(28-13-24-14)21(27)26-10-7-16(12-26)15-5-8-25(9-6-15)11-17-3-2-4-18(22)19(17)23/h2-4,13,15-16H,5-12H2,1H3
• InChIKey: PTMXVTPWMGFJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17458026
• LogD (pH = 7.4): 1.5345792
• Log P: 2.0198398
• Molar Refractivity: 102.8407 cm^3
• Polarizability: 38.392075 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -4.01
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4