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

• ChemBase ID: 606932
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CC[C@H]([C@@H](C2)O)c2ccc3c(c2)OCO3)cc(c1)OC
• InChI: InChI=1S/C21H25NO5/c1-24-16-7-14(8-17(10-16)25-2)11-22-6-5-18(19(23)12-22)15-3-4-20-21(9-15)27-13-26-20/h3-4,7-10,18-19,23H,5-6,11-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: NZPYIWVRENLXLF-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47069
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.001946277
• LogD (pH = 7.4): 1.7690303
• Log P: 2.4967728
• Molar Refractivity: 101.3641 cm^3
• Polarizability: 39.810436 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.21
• LOG S: -2.79
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 5