4-{2-[1-(oxane-4-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 668928
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N1(C(=O)C2CCOCC2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)C1CCOCC1
• InChI: InChI=1S/C19H27NO3/c21-18-8-5-15(6-9-18)4-7-17-3-1-2-12-20(17)19(22)16-10-13-23-14-11-16/h5-6,8-9,16-17,21H,1-4,7,10-14H2
• InChIKey: SLHWJNSPHNKBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(oxane-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(oxane-4-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-{2-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9022956
• LogD (pH = 7.4): 2.898968
• Log P: 2.9023404
• Molar Refractivity: 90.7717 cm^3
• Polarizability: 35.31333 Å^3
• Polar Surface Area: 49.77 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: 2.67
• LOG S: -3.21
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4