(3S,4S)-4-methyl-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3,4-diol

• ChemBase ID: 420316
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: N1(Cc2cc3c(cc2C)OCO3)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C15H21NO4/c1-10-5-12-13(20-9-19-12)6-11(10)7-16-4-3-15(2,18)14(17)8-16/h5-6,14,17-18H,3-4,7-9H2,1-2H3/t14-,15-/m0/s1
• InChIKey: VPXGRWDZWFACLE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methyl-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-4-methyl-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3,4-diol
• Synonyms: (3S*,4S*)-4-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Log P: 0.959639
• Molar Refractivity: 74.8684 cm^3
• Polarizability: 29.496483 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.479747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3871994
• LogD (pH = 7.4): 0.35850823

供应商提供(Chembridge)

• Log P: 1.24
• LOG S: -1.29
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2