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

• ChemBase ID: 504170
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: c1(nc(nc(n1)OC)OC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1nc(nc(n1)OC)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O5/c1-23-16-18-15(19-17(20-16)24-2)21-6-5-11(12(22)8-21)10-3-4-13-14(7-10)26-9-25-13/h3-4,7,11-12,22H,5-6,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: RWCBYARBXLXCBI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451914
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.5822136
• LogD (pH = 7.4): 2.5822635
• Log P: 2.5822642
• Molar Refractivity: 93.5516 cm^3
• Polarizability: 35.03532 Å^3
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.55
• LOG S: -4.01
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 4