(3S,4S)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 787561
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(onc1C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H22N2O3/c1-13-20(14(2)26-22-13)21(25)23-10-9-18(19(24)12-23)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,18-19,24H,9-10,12H2,1-2H3/t18-,19+/m0/s1
• InChIKey: HNFQYXCIFOGVCR-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.230422
• LogD (pH = 7.4): 2.230431
• Log P: 2.2304313
• Molar Refractivity: 100.6333 cm^3
• Polarizability: 38.864273 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.13
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2