6-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase ID: 604416
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C)CCOc1ccccc1
• InChI: InChI=1S/C22H29NO5/c1-21(2)14-17(25)13-19(28-21)20(26)23-11-6-9-22(15-23,16-24)10-12-27-18-7-4-3-5-8-18/h3-5,7-8,13,24H,6,9-12,14-16H2,1-2H3
• InChIKey: QFRBWIMHSZKQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC Traditional name: 6-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• Synonyms: 6-{[3-(hydroxymethyl)-3-(2-phenoxyethyl)-1-piperidinyl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8133922
• LogD (pH = 7.4): 1.8133942
• Log P: 1.8133942
• Molar Refractivity: 107.2656 cm^3
• Polarizability: 41.37905 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -4.14
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6