(3S,4R)-3-benzyl-1-(4-hydroxybenzoyl)-4-methylpiperidin-4-ol

• ChemBase ID: 536095
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: N1(C(=O)c2ccc(cc2)O)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H23NO3/c1-20(24)11-12-21(19(23)16-7-9-18(22)10-8-16)14-17(20)13-15-5-3-2-4-6-15/h2-10,17,22,24H,11-14H2,1H3/t17-,20+/m0/s1
• InChIKey: LOMYFXONWHZFNO-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-(4-hydroxybenzoyl)-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-(4-hydroxybenzoyl)-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-(4-hydroxybenzoyl)-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.461796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6235342
• LogD (pH = 7.4): 2.588123
• Log P: 2.6240053
• Molar Refractivity: 94.3856 cm^3
• Polarizability: 36.137226 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -2.91
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3