(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(9H-purin-6-yl)piperidin-3-ol

• ChemBase ID: 771397
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c12c(N3C[C@H]([C@H](c4cc5c(OCO5)cc4)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H17N5O3/c23-12-6-22(17-15-16(19-7-18-15)20-8-21-17)4-3-11(12)10-1-2-13-14(5-10)25-9-24-13/h1-2,5,7-8,11-12,23H,3-4,6,9H2,(H,18,19,20,21)/t11-,12+/m0/s1
• InChIKey: HDMFBSVQOSVGGB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(9H-purin-6-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(9H-purin-6-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(9H-purin-6-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839038
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1949505
• LogD (pH = 7.4): 1.298711
• Log P: 1.3034298
• Molar Refractivity: 90.1645 cm^3
• Polarizability: 34.4521 Å^3
• Polar Surface Area: 96.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.6
• LOG S: -3.04
• Polar Surface Area: 96.39 Å^2
• Rotatable Bonds: 2