2-(benzyloxy)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 680080
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: N1(C(=O)COCc2ccccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)COCc1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-16-13-21(10-9-20(16,23)18-7-11-24-12-8-18)19(22)15-25-14-17-5-3-2-4-6-17/h2-6,16,18,23H,7-15H2,1H3/t16-,20+/m1/s1
• InChIKey: BCQSTVSKJJVXEJ-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[(benzyloxy)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1103541
• LogD (pH = 7.4): 1.1103541
• Log P: 1.1103541
• Molar Refractivity: 96.6491 cm^3
• Polarizability: 37.86564 Å^3
• Polar Surface Area: 59.0 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: 2.2
• LOG S: -3.61
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5