7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 587123
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: c12c(OCCN(C1)CC)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CCN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-2-25-14-15-27-24-9-8-21(16-22(24)18-25)17-26-12-10-23(11-13-26)28-19-20-6-4-3-5-7-20/h3-9,16,23H,2,10-15,17-19H2,1H3
• InChIKey: SUVSKQSWBIFVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2923743
• LogD (pH = 7.4): 2.083903
• Log P: 3.5693104
• Molar Refractivity: 115.4743 cm^3
• Polarizability: 45.00581 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.92
• LOG S: -2.88
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5