6-(4-hydroxypiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase ID: 820798
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H19N3O3/c21-12-5-7-20(8-6-12)17-18-14-10-23-15-4-2-1-3-11(15)9-13(14)16(22)19-17/h1-4,12,21H,5-10H2,(H,18,19,22)
• InChIKey: OYZIBSLTGYUJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-hydroxypiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC Traditional name: 6-(4-hydroxypiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• Synonyms: 2-(4-hydroxypiperidin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.977649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5157318
• LogD (pH = 7.4): 0.55141
• Log P: 0.5621739
• Molar Refractivity: 86.5599 cm^3
• Polarizability: 32.54467 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.48
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 1