3-(4-phenoxybenzoyl)-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 334726
• Molecular Formular: C22H20N2O3S
• Molecular Mass: 392.4708
• Monoisotopic Mass: 392.11946351
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)ncsc1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)C(=O)c1cscn1
• InChI: InChI=1S/C22H20N2O3S/c25-21(16-8-10-19(11-9-16)27-18-6-2-1-3-7-18)17-5-4-12-24(13-17)22(26)20-14-28-15-23-20/h1-3,6-11,14-15,17H,4-5,12-13H2
• InChIKey: DGOUPMUSNCQBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenoxybenzoyl)-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-phenoxybenzoyl)-1-(1,3-thiazole-4-carbonyl)piperidine
• Synonyms: (4-phenoxyphenyl)[1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497292
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7994254
• LogD (pH = 7.4): 3.7994256
• Log P: 3.7994256
• Molar Refractivity: 108.052 cm^3
• Polarizability: 41.250614 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -4.25
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5