(3S,4S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 415988
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: c1(onc(c1)CC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCc1noc(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O2/c1-2-18-12-19(25-22-18)13-23-10-9-20(21(24)14-23)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,20-21,24H,2,9-10,13-14H2,1H3/t20-,21+/m0/s1
• InChIKey: XZLNPRMKVBWNNP-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(3-ethylisoxazol-5-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91119164
• LogD (pH = 7.4): 2.663517
• Log P: 3.2948112
• Molar Refractivity: 99.6589 cm^3
• Polarizability: 39.42042 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -2.97
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4