(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-ol

• ChemBase ID: 826969
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nc(cc(n1)C)NC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CNc1cc(C)nc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3/c1-11-7-17(19-2)21-18(20-11)22-6-5-13(14(23)9-22)12-3-4-15-16(8-12)25-10-24-15/h3-4,7-8,13-14,23H,5-6,9-10H2,1-2H3,(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: FLFHMGYHBYHARJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451918
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.15825288
• LogD (pH = 7.4): 1.4204907
• Log P: 1.932644
• Molar Refractivity: 96.0327 cm^3
• Polarizability: 35.52324 Å^3
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -4.63
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 3