3-(hydroxymethyl)-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol

• ChemBase ID: 439339
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C15H21N3O3/c1-21-11-3-4-13-12(7-11)14(17-16-13)8-18-6-2-5-15(20,9-18)10-19/h3-4,7,19-20H,2,5-6,8-10H2,1H3,(H,16,17)
• InChIKey: WWGRWAXQLWIIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-[(5-methoxy-1H-indazol-3-yl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.064726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6698983
• LogD (pH = 7.4): -0.10309706
• Log P: 0.1706343
• Molar Refractivity: 80.2422 cm^3
• Polarizability: 32.07821 Å^3
• Polar Surface Area: 81.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.23
• LOG S: -0.51
• Polar Surface Area: 81.61 Å^2
• Rotatable Bonds: 4