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

• ChemBase ID: 492235
• Molecular Formular: C28H36N4O2
• Molecular Mass: 460.61104
• Monoisotopic Mass: 460.28382641
• SMILES: c1(c(n(nc1)C)C)CN1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Cn1ncc(c1C)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C28H36N4O2/c1-22-26(17-29-30(22)2)20-32-14-15-33-28-9-8-24(16-25(28)19-32)18-31-12-10-27(11-13-31)34-21-23-6-4-3-5-7-23/h3-9,16-17,27H,10-15,18-21H2,1-2H3
• InChIKey: CBSJZOPPWSHZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.61477274
• LogD (pH = 7.4): 2.3759038
• Log P: 3.5643969
• Molar Refractivity: 149.3914 cm^3
• Polarizability: 53.06988 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.69
• LOG S: -4.15
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7