4-(1-methylpiperidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 480652
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-22-7-4-18(5-8-22)23-9-10-25-20-17(14-23)11-16(12-19(20)24)15-3-2-6-21-13-15/h2-3,6,11-13,18,24H,4-5,7-10,14H2,1H3
• InChIKey: QISLCGMOUXHDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methylpiperidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(1-methylpiperidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(1-methylpiperidin-4-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.737564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4070368
• LogD (pH = 7.4): -0.0114957085
• Log P: 1.2783128
• Molar Refractivity: 99.5062 cm^3
• Polarizability: 39.851776 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -2.12
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 2