2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 727496
• Molecular Formular: C27H28FN3O2
• Molecular Mass: 445.5285232
• Monoisotopic Mass: 445.21655537
• SMILES: N1(C(=O)CN2CC(Oc3c(C2)cccc3)c2c(F)cccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: Fc1ccccc1C1CN(Cc2c(O1)cccc2)CC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C27H28FN3O2/c28-22-11-3-2-10-21(22)26-18-30(17-20-9-1-4-14-25(20)33-26)19-27(32)31-16-8-6-13-24(31)23-12-5-7-15-29-23/h1-5,7,9-12,14-15,24,26H,6,8,13,16-19H2
• InChIKey: LRGSEFSIAZZPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-(2-fluorophenyl)-4-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2434022
• LogD (pH = 7.4): 4.231118
• Log P: 4.2813764
• Molar Refractivity: 125.1151 cm^3
• Polarizability: 48.624386 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.47
• LOG S: -5.01
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4