4-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]benzaldehyde

• ChemBase ID: 523989
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: N1(C(=O)c2ccc(C=O)cc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H23NO4/c28-18-19-8-10-21(11-9-19)26(30)27-16-4-5-22(17-27)25(29)20-12-14-24(15-13-20)31-23-6-2-1-3-7-23/h1-3,6-15,18,22H,4-5,16-17H2
• InChIKey: YDHPBZNTXGKTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]benzaldehyde
• IUPAC Traditional name: 4-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]benzaldehyde
• Synonyms: 4-{[3-(4-phenoxybenzoyl)-1-piperidinyl]carbonyl}benzaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.498003
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4672847
• LogD (pH = 7.4): 4.467285
• Log P: 4.467285
• Molar Refractivity: 119.7996 cm^3
• Polarizability: 45.34602 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.79
• LOG S: -4.74
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6