N,N-diethyl-1-({4-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide

• ChemBase ID: 404699
• Molecular Formular: C28H38FN3O3
• Molecular Mass: 483.6180232
• Monoisotopic Mass: 483.28972031
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cc(c(cc4)OC)F)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)F)OC)CC
• InChI: InChI=1S/C28H38FN3O3/c1-4-32(5-2)28(33)23-7-6-12-30(19-23)17-21-8-10-26-24(15-21)20-31(13-14-35-26)18-22-9-11-27(34-3)25(29)16-22/h8-11,15-16,23H,4-7,12-14,17-20H2,1-3H3
• InChIKey: HNGBILXUVZIONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-({4-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-({4-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-{[4-(3-fluoro-4-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12210353
• LogD (pH = 7.4): 2.4545887
• Log P: 3.8193905
• Molar Refractivity: 138.2705 cm^3
• Polarizability: 53.18341 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.88
• LOG S: -3.53
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5