1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase ID: 565238
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C19H28N4O2/c1-25-16-4-5-18-17(11-16)19(21-20-18)13-22-9-6-14(7-10-22)23-8-2-3-15(24)12-23/h4-5,11,14-15,24H,2-3,6-10,12-13H2,1H3,(H,20,21)
• InChIKey: YCOULVRHSHIHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[(5-methoxy-1H-indazol-3-yl)methyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.999183
• LogD (pH = 7.4): -1.397459
• Log P: 0.9637737
• Molar Refractivity: 99.5114 cm^3
• Polarizability: 39.632584 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -1.92
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 4