(3R,4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol

• ChemBase ID: 658604
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C14H20N4O2/c1-20-9-2-3-12-10(6-9)13(17-16-12)7-18-5-4-11(15)14(19)8-18/h2-3,6,11,14,19H,4-5,7-8,15H2,1H3,(H,16,17)/t11-,14-/m1/s1
• InChIKey: NSRFDXUQUUNQRE-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.077668
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0657616
• LogD (pH = 7.4): -2.658447
• Log P: -0.3176118
• Molar Refractivity: 77.0357 cm^3
• Polarizability: 31.14626 Å^3
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.03
• LOG S: -0.18
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 3