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

• ChemBase ID: 793844
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(nc(cc(n1)OC)OC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1cc(OC)nc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O5/c1-23-16-8-17(24-2)20-18(19-16)21-6-5-12(13(22)9-21)11-3-4-14-15(7-11)26-10-25-14/h3-4,7-8,12-13,22H,5-6,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: JXIYTLOIQCXIAV-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451916
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.5825012
• LogD (pH = 7.4): 2.607285
• Log P: 2.6076107
• Molar Refractivity: 94.4873 cm^3
• Polarizability: 35.870502 Å^3
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.62
• LOG S: -4.91
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 4