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

• ChemBase ID: 495410
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25NO5/c1-2-25-20-9-14(3-5-17(20)23)11-22-8-7-16(18(24)12-22)15-4-6-19-21(10-15)27-13-26-19/h3-6,9-10,16,18,23-24H,2,7-8,11-13H2,1H3/t16-,18+/m0/s1
• InChIKey: GYPRTEHXZQUYHB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.922768
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18886788
• LogD (pH = 7.4): 1.9566903
• Log P: 2.6101024
• Molar Refractivity: 101.6304 cm^3
• Polarizability: 39.740864 Å^3
• Polar Surface Area: 71.39 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 2.75
• LOG S: -3.25
• Polar Surface Area: 71.39 Å^2