3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridin-2-ol

• ChemBase ID: 530690
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: C(=O)(N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1)c1c(nccc1)O
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccnc1O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H22N2O4/c27-22(17-10-12-20(13-11-17)30-19-7-2-1-3-8-19)18-6-5-15-26(16-18)24(29)21-9-4-14-25-23(21)28/h1-4,7-14,18H,5-6,15-16H2,(H,25,28)
• InChIKey: UWTNPZMKRDAFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridin-2-ol
• Synonyms: {1-[(2-hydroxypyridin-3-yl)carbonyl]piperidin-3-yl}(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4779706
• LogD (pH = 7.4): 4.47697
• Log P: 4.4780025
• Molar Refractivity: 113.3531 cm^3
• Polarizability: 43.16797 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.53
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5