6-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 587472
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c12c(CN3CC(c4nc(nc(c4)O)C)CCC3)cccc1non2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C17H19N5O2/c1-11-18-15(8-16(23)19-11)12-5-3-7-22(9-12)10-13-4-2-6-14-17(13)21-24-20-14/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H,18,19,23)
• InChIKey: ANEQECMSZRZGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673777
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.106959224
• LogD (pH = 7.4): 1.8956143
• Log P: 2.919883
• Molar Refractivity: 90.4943 cm^3
• Polarizability: 34.913807 Å^3
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.66
• LOG S: -1.13
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 3