1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 399962
• Molecular Formular: C28H32N4O2
• Molecular Mass: 456.57928
• Monoisotopic Mass: 456.25252628
• SMILES: N1(C(=O)CCc2cnccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C28H32N4O2/c33-28(11-9-23-5-4-12-29-20-23)32-17-18-34-27-10-8-24(19-25(27)22-32)21-30-13-15-31(16-14-30)26-6-2-1-3-7-26/h1-8,10,12,19-20H,9,11,13-18,21-22H2
• InChIKey: FREGDUXEGJNQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(pyridin-3-yl)propan-1-one
• Synonyms: 7-[(4-phenyl-1-piperazinyl)methyl]-4-[3-(3-pyridinyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3046805
• LogD (pH = 7.4): 3.09307
• Log P: 3.5532134
• Molar Refractivity: 135.6234 cm^3
• Polarizability: 51.97187 Å^3
• Polar Surface Area: 48.91 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: 2.35
• LOG S: -3.93
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6