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

• ChemBase ID: 322313
• Molecular Formular: C22H20FNO2
• Molecular Mass: 349.3981032
• Monoisotopic Mass: 349.14780711
• SMILES: N1(C(=O)c2ccc(cc2)F)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FNO2/c23-19-9-7-16(8-10-19)22(26)24-12-11-20(21(25)14-24)18-6-5-15-3-1-2-4-17(15)13-18/h1-10,13,20-21,25H,11-12,14H2/t20-,21+/m0/s1
• InChIKey: WVPZBWSEFWTBEZ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6776562
• LogD (pH = 7.4): 3.6776562
• Log P: 3.6776562
• Molar Refractivity: 99.6665 cm^3
• Polarizability: 39.00271 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: 3.05
• LOG S: -4.35
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2