4-[(3,5-difluorophenyl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 424819
• Molecular Formular: C27H29F2N3O2
• Molecular Mass: 465.5348664
• Monoisotopic Mass: 465.22278362
• SMILES: c12CN(Cc3cc(cc(c3)F)F)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Fc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCC(CC2)Oc2cccnc2)cc(c1)F
• InChI: InChI=1S/C27H29F2N3O2/c28-23-13-21(14-24(29)15-23)18-32-10-11-33-27-4-3-20(12-22(27)19-32)17-31-8-5-25(6-9-31)34-26-2-1-7-30-16-26/h1-4,7,12-16,25H,5-6,8-11,17-19H2
• InChIKey: IOMKFDHCYNVZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.83874613
• LogD (pH = 7.4): 3.2501183
• Log P: 3.9712589
• Molar Refractivity: 128.5103 cm^3
• Polarizability: 49.2825 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.78
• LOG S: -3.96
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6