(3R,4S)-1-(5-methoxyfuran-2-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 388665
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1ccc(o1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C13H19NO4/c1-9-8-14(7-6-13(9,2)16)12(15)10-4-5-11(17-3)18-10/h4-5,9,16H,6-8H2,1-3H3/t9-,13+/m1/s1
• InChIKey: ZUBWKTGVMKANES-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(5-methoxyfuran-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-(5-methoxyfuran-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-(5-methoxy-2-furoyl)-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34106445
• LogD (pH = 7.4): 0.34106442
• Log P: 0.34106445
• Molar Refractivity: 65.8161 cm^3
• Polarizability: 25.4009 Å^3
• Polar Surface Area: 62.91 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: 1.71
• LOG S: -2.51
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 2