(2S)-1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-3-hydroxy-2-(methylamino)propan-1-one

• ChemBase ID: 699704
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: C(=O)(N1CCC(Cc2c(F)cccc2)CC1)[C@@H](NC)CO
• Canonical SMILES: CN[C@H](C(=O)N1CCC(CC1)Cc1ccccc1F)CO
• InChI: InChI=1S/C16H23FN2O2/c1-18-15(11-20)16(21)19-8-6-12(7-9-19)10-13-4-2-3-5-14(13)17/h2-5,12,15,18,20H,6-11H2,1H3/t15-/m0/s1
• InChIKey: RALLAMOCEKXKRL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-3-hydroxy-2-(methylamino)propan-1-one
• IUPAC Traditional name: (2S)-1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-3-hydroxy-2-(methylamino)propan-1-one
• Synonyms: (2S)-3-[4-(2-fluorobenzyl)-1-piperidinyl]-2-(methylamino)-3-oxo-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3936216
• LogD (pH = 7.4): 0.31604704
• Log P: 1.3058285
• Molar Refractivity: 80.0342 cm^3
• Polarizability: 30.964602 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.39
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5