3-(4-phenoxybenzoyl)-1-(propane-2-sulfonyl)piperidine

• ChemBase ID: 542969
• Molecular Formular: C21H25NO4S
• Molecular Mass: 387.4925
• Monoisotopic Mass: 387.15042929
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)C1CCCN(C1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H25NO4S/c1-16(2)27(24,25)22-14-6-7-18(15-22)21(23)17-10-12-20(13-11-17)26-19-8-4-3-5-9-19/h3-5,8-13,16,18H,6-7,14-15H2,1-2H3
• InChIKey: MNYKHSHNDSYAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenoxybenzoyl)-1-(propane-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-(4-phenoxybenzoyl)-1-(propane-2-sulfonyl)piperidine
• Synonyms: [1-(isopropylsulfonyl)-3-piperidinyl](4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.352257
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4734085
• LogD (pH = 7.4): 3.4734085
• Log P: 3.4734085
• Molar Refractivity: 105.5611 cm^3
• Polarizability: 41.862045 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.72
• LOG S: -3.95
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4