1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]piperidin-4-ol

• ChemBase ID: 623111
• Molecular Formular: C24H26FN3O2S
• Molecular Mass: 439.5455432
• Monoisotopic Mass: 439.17297631
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCCN(C1)Cc1nccs1
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)Cc1nccs1
• InChI: InChI=1S/C24H26FN3O2S/c25-20-3-1-2-4-21(20)28-10-7-24(29,8-11-28)19-5-6-22-18(15-19)16-27(12-13-30-22)17-23-26-9-14-31-23/h1-6,9,14-15,29H,7-8,10-13,16-17H2
• InChIKey: RBMMWMZKFBNCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]piperidin-4-ol
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]piperidin-4-ol
• Synonyms: 1-(2-fluorophenyl)-4-[4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7748222
• LogD (pH = 7.4): 3.2478602
• Log P: 3.258926
• Molar Refractivity: 121.1144 cm^3
• Polarizability: 46.02845 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -5.72
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4