(3R,4S)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 340388
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1cc2c(occ2)cc1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C16H21NO2/c1-12-10-17(7-6-16(12,2)18)11-13-3-4-15-14(9-13)5-8-19-15/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: VBBFHRAYZGUPQA-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9373017
• LogD (pH = 7.4): 0.73708576
• Log P: 2.1517258
• Molar Refractivity: 76.2207 cm^3
• Polarizability: 30.878368 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -2.12
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 2