3-({1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)-2,2-dimethylpropan-1-ol

• ChemBase ID: 707226
• Molecular Formular: C22H29FN2O
• Molecular Mass: 356.4768632
• Monoisotopic Mass: 356.22639178
• SMILES: N1(c2cc(c3cc(F)ccc3)ccc2)CCC(NCC(CO)(C)C)CC1
• Canonical SMILES: OCC(CNC1CCN(CC1)c1cccc(c1)c1cccc(c1)F)(C)C
• InChI: InChI=1S/C22H29FN2O/c1-22(2,16-26)15-24-20-9-11-25(12-10-20)21-8-4-6-18(14-21)17-5-3-7-19(23)13-17/h3-8,13-14,20,24,26H,9-12,15-16H2,1-2H3
• InChIKey: INEHAJXJFQRKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-({1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)-2,2-dimethylpropan-1-ol
• Synonyms: 3-{[1-(3'-fluoro-3-biphenylyl)-4-piperidinyl]amino}-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.611624
• LogD (pH = 7.4): 1.2448438
• Log P: 3.856508
• Molar Refractivity: 105.9126 cm^3
• Polarizability: 41.921585 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.35
• LOG S: -4.51
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6