(3S,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 687101
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1)F
• InChI: InChI=1S/C17H25FN2O2/c1-22-14-5-6-15(18)13(9-14)10-19-11-16(17(21)12-19)20-7-3-2-4-8-20/h5-6,9,16-17,21H,2-4,7-8,10-12H2,1H3/t16-,17-/m0/s1
• InChIKey: RSJXCBMEPJUPSO-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-fluoro-5-methoxybenzyl)-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1896842
• LogD (pH = 7.4): 0.4149937
• Log P: 2.026591
• Molar Refractivity: 85.1051 cm^3
• Polarizability: 33.13082 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -1.76
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4