(3S,4R)-3-benzyl-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylpiperidin-4-ol

• ChemBase ID: 348099
• Molecular Formular: C21H26FNO2
• Molecular Mass: 343.4350432
• Monoisotopic Mass: 343.1947573
• SMILES: [C@H]1([C@@](CCN(Cc2c(c(OC)ccc2)F)C1)(O)C)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1F)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H26FNO2/c1-21(24)11-12-23(14-17-9-6-10-19(25-2)20(17)22)15-18(21)13-16-7-4-3-5-8-16/h3-10,18,24H,11-15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: YQSUGAPSGQZTDZ-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-(2-fluoro-3-methoxybenzyl)-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88743615
• LogD (pH = 7.4): 2.6612256
• Log P: 3.5560057
• Molar Refractivity: 98.7552 cm^3
• Polarizability: 38.158066 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -3.63
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5