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

• ChemBase ID: 590905
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cc(c(cc1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25NO3/c1-14-3-4-16(9-15(14)2)11-22-8-7-18(19(23)12-22)17-5-6-20-21(10-17)25-13-24-20/h3-6,9-10,18-19,23H,7-8,11-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: QVLLCNZXORSZRP-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7316637
• LogD (pH = 7.4): 2.3954608
• Log P: 3.8389583
• Molar Refractivity: 98.5201 cm^3
• Polarizability: 38.299713 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -3.59
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3