{1-[3-(furan-2-yl)propyl]piperidin-2-yl}methanol

• ChemBase ID: 680747
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: N1(C(CO)CCCC1)CCCc1occc1
• Canonical SMILES: OCC1CCCCN1CCCc1ccco1
• InChI: InChI=1S/C13H21NO2/c15-11-12-5-1-2-8-14(12)9-3-6-13-7-4-10-16-13/h4,7,10,12,15H,1-3,5-6,8-9,11H2
• InChIKey: GGOJPGUUMPDWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(furan-2-yl)propyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[3-(furan-2-yl)propyl]piperidin-2-yl}methanol
• Synonyms: {1-[3-(2-furyl)propyl]-2-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3977919
• LogD (pH = 7.4): 0.22228682
• Log P: 1.7722428
• Molar Refractivity: 64.6061 cm^3
• Polarizability: 25.105 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -1.48
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 5