{3-[(dimethylamino)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 657675
• Molecular Formular: C17H27FN2O2
• Molecular Mass: 310.4068832
• Monoisotopic Mass: 310.20565633
• SMILES: C1(CN(Cc2c(cc(cc2)OC)F)CCC1)(CN(C)C)CO
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1F)OC)CN(C)C
• InChI: InChI=1S/C17H27FN2O2/c1-19(2)11-17(13-21)7-4-8-20(12-17)10-14-5-6-15(22-3)9-16(14)18/h5-6,9,21H,4,7-8,10-13H2,1-3H3
• InChIKey: CAZDMZRBDCQGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(dimethylamino)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(dimethylamino)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [3-[(dimethylamino)methyl]-1-(2-fluoro-4-methoxybenzyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0323715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3263354
• LogD (pH = 7.4): -0.17754845
• Log P: 1.6402173
• Molar Refractivity: 87.5682 cm^3
• Polarizability: 33.85481 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -1.71
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6