(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-ol

• ChemBase ID: 321069
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nc(C)cnc1C
• InChI: InChI=1S/C18H21N3O3/c1-11-8-19-12(2)18(20-11)21-6-5-14(15(22)9-21)13-3-4-16-17(7-13)24-10-23-16/h3-4,7-8,14-15,22H,5-6,9-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VAQKARAPRHYGAZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454591
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4000514
• LogD (pH = 7.4): 1.4006083
• Log P: 1.4006155
• Molar Refractivity: 89.5063 cm^3
• Polarizability: 34.299538 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.69
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 2