methyl 1-{[4-(3,4-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 656971
• Molecular Formular: C24H26F2N2O4
• Molecular Mass: 444.4710464
• Monoisotopic Mass: 444.18606376
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H26F2N2O4/c1-31-24(30)17-6-8-27(9-7-17)14-16-2-5-22-19(12-16)15-28(10-11-32-22)23(29)18-3-4-20(25)21(26)13-18/h2-5,12-13,17H,6-11,14-15H2,1H3
• InChIKey: NBTXKXYVUXLYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[4-(3,4-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{[4-(3,4-difluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• Synonyms: methyl 1-{[4-(3,4-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82597816
• LogD (pH = 7.4): 2.5589488
• Log P: 3.1123204
• Molar Refractivity: 116.1631 cm^3
• Polarizability: 43.915268 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.01
• LOG S: -4.34
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4