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

• ChemBase ID: 534051
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCCN(C1)CC(C)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C24H31FN2O2/c1-18(2)16-26-13-14-29-23-8-7-20(15-19(23)17-26)24(28)9-11-27(12-10-24)22-6-4-3-5-21(22)25/h3-8,15,18,28H,9-14,16-17H2,1-2H3
• InChIKey: XVLIQPATAJJODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3976601
• LogD (pH = 7.4): 3.1717644
• Log P: 4.046797
• Molar Refractivity: 115.7106 cm^3
• Polarizability: 44.1654 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.66
• LOG S: -5.84
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3