4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}butan-1-ol

• ChemBase ID: 584468
• Molecular Formular: C17H26FNO
• Molecular Mass: 279.3928432
• Monoisotopic Mass: 279.19984268
• SMILES: N1(CC(CCc2c(F)cccc2)CCC1)CCCCO
• Canonical SMILES: OCCCCN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C17H26FNO/c18-17-8-2-1-7-16(17)10-9-15-6-5-12-19(14-15)11-3-4-13-20/h1-2,7-8,15,20H,3-6,9-14H2
• InChIKey: PQLDVNRUYMCKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}butan-1-ol
• IUPAC Traditional name: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}butan-1-ol
• Synonyms: 4-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-1-butanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.972566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.027894035
• LogD (pH = 7.4): 1.1338792
• Log P: 3.458372
• Molar Refractivity: 81.9174 cm^3
• Polarizability: 31.575212 Å^3
• Polar Surface Area: 23.47 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 3.74
• LOG S: -3.42
• Polar Surface Area: 23.47 Å^2