2-(3,5-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 527186
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C16H23NO5/c1-21-13-5-11(6-14(8-13)22-2)7-16(20)17-4-3-12(10-18)15(19)9-17/h5-6,8,12,15,18-19H,3-4,7,9-10H2,1-2H3/t12-,15-/m1/s1
• InChIKey: IBGMFFNRKHGWIT-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(3,5-dimethoxyphenyl)acetyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31862548
• LogD (pH = 7.4): -0.31862548
• Log P: -0.31862545
• Molar Refractivity: 81.7126 cm^3
• Polarizability: 31.855406 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.23
• LOG S: -1.26
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 5