4-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)butan-1-ol

• ChemBase ID: 552271
• Molecular Formular: C21H27FN2O
• Molecular Mass: 342.4502832
• Monoisotopic Mass: 342.21074171
• SMILES: N1(c2ccc(c3cc(F)ccc3)cc2)CCC(CC1)NCCCCO
• Canonical SMILES: OCCCCNC1CCN(CC1)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H27FN2O/c22-19-5-3-4-18(16-19)17-6-8-21(9-7-17)24-13-10-20(11-14-24)23-12-1-2-15-25/h3-9,16,20,23,25H,1-2,10-15H2
• InChIKey: CUWQWIWANPRLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)butan-1-ol
• IUPAC Traditional name: 4-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)butan-1-ol
• Synonyms: 4-{[1-(3'-fluorobiphenyl-4-yl)piperidin-4-yl]amino}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16566557
• LogD (pH = 7.4): 0.6919097
• Log P: 3.4021955
• Molar Refractivity: 101.7979 cm^3
• Polarizability: 40.072247 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.32
• LOG S: -3.53
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7