(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase ID: 732480
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-2-20-19-21-8-13(9-22-19)10-23-6-5-15(16(24)11-23)14-3-4-17-18(7-14)26-12-25-17/h3-4,7-9,15-16,24H,2,5-6,10-12H2,1H3,(H,20,21,22)/t15-,16+/m0/s1
• InChIKey: LXDDRXTUKWYQOT-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458234
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.739645
• LogD (pH = 7.4): 0.95178825
• Log P: 1.3969771
• Molar Refractivity: 99.9904 cm^3
• Polarizability: 37.814964 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.03
• LOG S: -1.67
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 5