1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 570906
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C15H21NO5/c1-20-13-4-3-10(7-14(13)21-2)8-15(19)16-6-5-11(17)12(18)9-16/h3-4,7,11-12,17-18H,5-6,8-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: JYDGYUHJQPSQTK-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
• Synonyms: (3S*,4S*)-1-[(3,4-dimethoxyphenyl)acetyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43617404
• LogD (pH = 7.4): -0.43617424
• Log P: -0.436174
• Molar Refractivity: 76.729 cm^3
• Polarizability: 30.02493 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.05
• LOG S: -1.31
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4