(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(propan-2-yl)piperidin-3-ol

• ChemBase ID: 593952
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C15H21NO3/c1-10(2)16-6-5-12(13(17)8-16)11-3-4-14-15(7-11)19-9-18-14/h3-4,7,10,12-13,17H,5-6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: WMMPOODEZQUYHG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(propan-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-isopropylpiperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-isopropylpiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3549831
• LogD (pH = 7.4): 0.22386675
• Log P: 1.8610252
• Molar Refractivity: 72.9925 cm^3
• Polarizability: 28.860952 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -1.73
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2