(3S,4S)-1-[(3-chloropyridin-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase ID: 579242
• Molecular Formular: C17H18ClFN2O
• Molecular Mass: 320.7890232
• Monoisotopic Mass: 320.10916911
• SMILES: N1(Cc2c(Cl)cncc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccncc1Cl
• InChI: InChI=1S/C17H18ClFN2O/c18-16-9-20-7-5-13(16)10-21-8-6-15(17(22)11-21)12-1-3-14(19)4-2-12/h1-5,7,9,15,17,22H,6,8,10-11H2/t15-,17+/m0/s1
• InChIKey: NWLBZAIAOQAAPB-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-chloropyridin-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3-chloropyridin-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(3-chloropyridin-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79889035
• LogD (pH = 7.4): 2.40425
• Log P: 2.717956
• Molar Refractivity: 85.5351 cm^3
• Polarizability: 32.9614 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.02
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3