3-{2-[1-(1-benzofuran-5-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 619576
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)c1cc2c(occ2)cc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C22H23NO3/c24-20-6-3-4-16(14-20)7-9-19-5-1-2-12-23(19)22(25)18-8-10-21-17(15-18)11-13-26-21/h3-4,6,8,10-11,13-15,19,24H,1-2,5,7,9,12H2
• InChIKey: RFHABPLXANWHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(1-benzofuran-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 3-{2-[1-(1-benzofuran-5-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 3-{2-[1-(1-benzofuran-5-ylcarbonyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4945855
• LogD (pH = 7.4): 4.4909368
• Log P: 4.4946327
• Molar Refractivity: 101.5326 cm^3
• Polarizability: 39.90845 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -4.29
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4