2-(4-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 839962
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1ccc(OCC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C20H30N2O3/c1-16-13-21(12-9-20(16,2)24)14-17-5-7-18(8-6-17)25-15-19(23)22-10-3-4-11-22/h5-8,16,24H,3-4,9-15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: LVAQWFJMFNSFIB-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.712201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7382245
• LogD (pH = 7.4): -0.068554096
• Log P: 1.3591214
• Molar Refractivity: 99.084 cm^3
• Polarizability: 38.678246 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.79
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5