(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol

• ChemBase ID: 477868
• Molecular Formular: C20H22FNO4
• Molecular Mass: 359.3913832
• Monoisotopic Mass: 359.15328641
• SMILES: N1(Cc2c(cc(cc2)OC)F)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22FNO4/c1-24-15-4-2-14(17(21)9-15)10-22-7-6-16(18(23)11-22)13-3-5-19-20(8-13)26-12-25-19/h2-5,8-9,16,18,23H,6-7,10-12H2,1H3/t16-,18+/m0/s1
• InChIKey: WENMZYFPXIIEBM-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxybenzyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75261045
• LogD (pH = 7.4): 2.4113226
• Log P: 2.797146
• Molar Refractivity: 95.1173 cm^3
• Polarizability: 36.968895 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -3.58
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4