(3S,4S)-3,4-dihydroxy-N-[4-(propan-2-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 558846
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)O)O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H22N2O3/c1-10(2)11-3-5-12(6-4-11)16-15(20)17-8-7-13(18)14(19)9-17/h3-6,10,13-14,18-19H,7-9H2,1-2H3,(H,16,20)/t13-,14-/m0/s1
• InChIKey: PGOPPLKZRVGYCR-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3,4-dihydroxy-N-[4-(propan-2-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3,4-dihydroxy-N-(4-isopropylphenyl)piperidine-1-carboxamide
• Synonyms: (3S*,4S*)-3,4-dihydroxy-N-(4-isopropylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377297
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1975368
• LogD (pH = 7.4): 1.1975363
• Log P: 1.1975368
• Molar Refractivity: 78.4033 cm^3
• Polarizability: 29.677603 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -2.16
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2