(3S,4R)-1-(4-butylbenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 824927
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(C(=O)c2ccc(cc2)CCCC)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H25NO3/c1-3-4-5-13-6-8-14(9-7-13)16(20)18-11-10-17(2,21)15(19)12-18/h6-9,15,19,21H,3-5,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: URKMFSYADWTEND-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(4-butylbenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-(4-butylbenzoyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-(4-butylbenzoyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0267072
• LogD (pH = 7.4): 2.026707
• Log P: 2.0267072
• Molar Refractivity: 83.2336 cm^3
• Polarizability: 32.008514 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: 1.87
• LOG S: -2.92
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4