3-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}propanoic acid

• ChemBase ID: 494657
• Molecular Formular: C16H22FNO2
• Molecular Mass: 279.3497832
• Monoisotopic Mass: 279.16345717
• SMILES: N1(CCC(=O)O)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: OC(=O)CCN1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C16H22FNO2/c17-15-5-1-3-13(11-15)6-7-14-4-2-9-18(12-14)10-8-16(19)20/h1,3,5,11,14H,2,4,6-10,12H2,(H,19,20)
• InChIKey: NYUDXVZPOOUBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}propanoic acid
• Synonyms: 3-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7094135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5499457
• LogD (pH = 7.4): 0.55482703
• Log P: 0.5552231
• Molar Refractivity: 76.8991 cm^3
• Polarizability: 29.638294 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -6.42
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6