2-(1-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-3-yl)propan-2-ol

• ChemBase ID: 660682
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(N3CC(C(O)(C)C)CCC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CC(C1CCCN(C1)c1ncnc2c1Cc1ccccc1OC2)(O)C
• InChI: InChI=1S/C20H25N3O2/c1-20(2,24)15-7-5-9-23(11-15)19-16-10-14-6-3-4-8-18(14)25-12-17(16)21-13-22-19/h3-4,6,8,13,15,24H,5,7,9-12H2,1-2H3
• InChIKey: VGGOBEFFVNPDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(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-yl)propan-2-ol
• IUPAC Traditional name: 2-(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-yl)propan-2-ol
• Synonyms: 2-[1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0300775
• LogD (pH = 7.4): 3.036347
• Log P: 3.0364275
• Molar Refractivity: 99.1977 cm^3
• Polarizability: 37.437874 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -4.72
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2