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

• ChemBase ID: 317452
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ccnc1N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ccnc(n1)N
• InChI: InChI=1S/C16H18N4O3/c17-16-18-5-3-15(19-16)20-6-4-11(12(21)8-20)10-1-2-13-14(7-10)23-9-22-13/h1-3,5,7,11-12,21H,4,6,8-9H2,(H2,17,18,19)/t11-,12+/m0/s1
• InChIKey: SNALNMYKUVPNNN-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.452839
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.18971515
• LogD (pH = 7.4): 1.2604711
• Log P: 1.4995697
• Molar Refractivity: 85.9478 cm^3
• Polarizability: 31.93094 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.46
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 2