(3S,4S)-1-[(2-hydroxy-5-methylphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase ID: 556280
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c1(CN2C[C@H]([C@H](c3cc(OC)ccc3)CC2)O)c(ccc(c1)C)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cc(C)ccc1O
• InChI: InChI=1S/C20H25NO3/c1-14-6-7-19(22)16(10-14)12-21-9-8-18(20(23)13-21)15-4-3-5-17(11-15)24-2/h3-7,10-11,18,20,22-23H,8-9,12-13H2,1-2H3/t18-,20+/m0/s1
• InChIKey: ILBIWZQSLFFGOV-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2-hydroxy-5-methylphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2-hydroxy-5-methylphenyl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-hydroxy-5-methylbenzyl)-4-(3-methoxyphenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.599507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08155299
• LogD (pH = 7.4): 1.3315916
• Log P: 2.3610702
• Molar Refractivity: 96.1561 cm^3
• Polarizability: 37.195194 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -2.71
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4