(3R,4R)-1-[2-(benzyloxy)ethyl]-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase ID: 490329
• Molecular Formular: C19H29NO2
• Molecular Mass: 303.43906
• Monoisotopic Mass: 303.21982917
• SMILES: [C@]1([C@@H](CN(CC1)CCOCc1ccccc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CCOCc2ccccc2)CC[C@@]1(O)C1CCC1
• InChI: InChI=1S/C19H29NO2/c1-16-14-20(11-10-19(16,21)18-8-5-9-18)12-13-22-15-17-6-3-2-4-7-17/h2-4,6-7,16,18,21H,5,8-15H2,1H3/t16-,19+/m1/s1
• InChIKey: YBGPXZDVSLBQFP-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[2-(benzyloxy)ethyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[2-(benzyloxy)ethyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[2-(benzyloxy)ethyl]-4-cyclobutyl-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3432476
• LogD (pH = 7.4): 1.2868094
• Log P: 2.8139648
• Molar Refractivity: 90.2175 cm^3
• Polarizability: 35.65625 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -2.93
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6