[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase ID: 553669
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12c(CN3CCC(C(c4ncccc4)O)CC3)cccc1non2
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H20N4O2/c23-18(16-5-1-2-9-19-16)13-7-10-22(11-8-13)12-14-4-3-6-15-17(14)21-24-20-15/h1-6,9,13,18,23H,7-8,10-12H2
• InChIKey: ZHHFFGJZUZKZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC Traditional name: [1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl](pyridin-2-yl)methanol
• Synonyms: [1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl](pyridin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9852379
• LogD (pH = 7.4): 0.808029
• Log P: 1.8435545
• Molar Refractivity: 90.8986 cm^3
• Polarizability: 35.96717 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -0.31
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4