1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-ol

• ChemBase ID: 623136
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H25NO3/c1-17(2,21)9-8-13-5-3-6-14(11-13)16(20)18-10-4-7-15(19)12-18/h3,5-6,11,15,19,21H,4,7-10,12H2,1-2H3
• InChIKey: KWMHGYPWOGNKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-ol
• Synonyms: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.751863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7097324
• LogD (pH = 7.4): 1.7097325
• Log P: 1.7097325
• Molar Refractivity: 83.6622 cm^3
• Polarizability: 32.008404 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.23
• LOG S: -1.52
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4