(3S,4S)-1-(3-fluoropyridine-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 529423
• Molecular Formular: C21H19FN2O2
• Molecular Mass: 350.3861632
• Monoisotopic Mass: 350.14305608
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1c(F)cncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccncc1F
• InChI: InChI=1S/C21H19FN2O2/c22-19-12-23-9-7-18(19)21(26)24-10-8-17(20(25)13-24)16-6-5-14-3-1-2-4-15(14)11-16/h1-7,9,11-12,17,20,25H,8,10,13H2/t17-,20+/m0/s1
• InChIKey: MRXUKFHJNRUCGB-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-fluoropyridine-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(3-fluoropyridine-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-fluoroisonicotinoyl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4599552
• LogD (pH = 7.4): 2.4599833
• Log P: 2.4599838
• Molar Refractivity: 97.5096 cm^3
• Polarizability: 38.102314 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -2.77
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2