2-(2-chloro-4,5-difluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 602331
• Molecular Formular: C15H18ClF2NO2
• Molecular Mass: 317.7587264
• Monoisotopic Mass: 317.09941294
• SMILES: N1(C(=O)Cc2c(cc(c(c2)F)F)Cl)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C15H18ClF2NO2/c1-9-8-19(4-3-15(9,2)21)14(20)6-10-5-12(17)13(18)7-11(10)16/h5,7,9,21H,3-4,6,8H2,1-2H3/t9-,15+/m1/s1
• InChIKey: YADHORPOJPJXGQ-PSLIRLAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4,5-difluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-4,5-difluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
• Synonyms: (3R*,4S*)-1-[(2-chloro-4,5-difluorophenyl)acetyl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.218812
• LogD (pH = 7.4): 2.218812
• Log P: 2.218812
• Molar Refractivity: 76.9977 cm^3
• Polarizability: 29.352522 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.07
• LOG S: -3.29
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2