1-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-3-ol

• ChemBase ID: 579583
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12c(N3CC(O)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OC1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19N3O2/c21-13-5-3-7-20(9-13)17-14-8-12-4-1-2-6-16(12)22-10-15(14)18-11-19-17/h1-2,4,6,11,13,21H,3,5,7-10H2
• InChIKey: AIQBSLYHTGQNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-3-ol
• Synonyms: 1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2884495
• LogD (pH = 7.4): 2.2944443
• Log P: 2.2945213
• Molar Refractivity: 85.2007 cm^3
• Polarizability: 31.916788 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -3.46
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1